Synonyms: AMI-193 | R-5808
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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1
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Rotatable bonds
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6
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Topological polar surface area
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44.81
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Molecular weight
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383.2
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XLogP
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3.85
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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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Fc1ccc(cc1)OCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
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Isomeric SMILES
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Fc1ccc(cc1)OCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
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InChI
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InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)
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InChI Key
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FJUKDAZEABGEIH-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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