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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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2
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Rotatable bonds
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6
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Topological polar surface area
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77.2
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Molecular weight
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450.31
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XLogP
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4.01
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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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CN1CCN(CC1)C1=CC(=NC(N1)N)c1ccc2c(c1)CN(CC2)C(=O)CCC1CCCC1
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Isomeric SMILES
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CN1CCN(CC1)C1=CC(=NC(N1)N)c1ccc2c(c1)CN(CC2)C(=O)CCC1CCCC1
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InChI
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InChI=1S/C26H38N6O/c1-30-12-14-31(15-13-30)24-17-23(28-26(27)29-24)21-8-7-20-10-11-32(18-22(20)16-21)25(33)9-6-19-4-2-3-5-19/h7-8,16-17,19,26,29H,2-6,9-15,18,27H2,1H3
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InChI Key
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JZAGLPUCLXBELH-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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