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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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1
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Rotatable bonds
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9
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Topological polar surface area
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112.27
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Molecular weight
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495.25
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XLogP
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3.55
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
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Isomeric SMILES
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COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
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InChI
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InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
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InChI Key
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ZZMFJJDBKSYGRM-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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