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| SMILES: | O=C(NC1CCC[NH+](C1)CC)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H23N3O/c1-2-20-9-5-6-14(12-20)19-17(21)10-13-11-18-16-8-4-3-7-15(13)16/h3-4,7-8,11,14,18H,2,5-6,9-10,12H2,1H3,(H,19,21)/p+1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.6093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 286.399 g/mol | logS: -2.63547 | SlogP: 0.89377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920829 | Sterimol/B1: 3.76324 | Sterimol/B2: 3.82561 | Sterimol/B3: 4.41513 | |||
| Sterimol/B4: 4.7834 | Sterimol/L: 16.0172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.315 | Positive charged surface: 404.268 | Negative charged surface: 154.492 | Volume: 299.5 | |||
| Hydrophobic surface: 440.718 | Hydrophilic surface: 120.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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