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| SMILES: | O=C(Nc1c2CCCCc2nc2c1cccc2)C[NH+]1CCCCC1 |
| InChI: | InChI=1/C20H25N3O/c24-19(14-23-12-6-1-7-13-23)22-20-15-8-2-4-10-17(15)21-18-11-5-3-9-16(18)20/h2,4,8,10H,1,3,5-7,9,11-14H2,(H,21,22,24)/p+1 |
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Potential Energy Epot(MMFF94)=73.5575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.448 g/mol | logS: -3.89197 | SlogP: 2.12084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664385 | Sterimol/B1: 2.50672 | Sterimol/B2: 3.26538 | Sterimol/B3: 3.98088 | |||
| Sterimol/B4: 9.87098 | Sterimol/L: 15.5079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.167 | Positive charged surface: 446.922 | Negative charged surface: 143.267 | Volume: 335.875 | |||
| Hydrophobic surface: 536.738 | Hydrophilic surface: 58.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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