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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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0
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Rotatable bonds
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6
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Topological polar surface area
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33.43
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Molecular weight
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378.28
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XLogP
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6.81
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No. Lipinski's rules broken
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1
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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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CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC
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Isomeric SMILES
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CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC
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InChI
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InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
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InChI Key
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IXPROWGEHNVJOY-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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