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| SMILES: | O=C(NC1CC(CCC1)C)Nc1c2c(ccc1)cccc2 |
| InChI: | InChI=1/C18H22N2O/c1-13-6-4-9-15(12-13)19-18(21)20-17-11-5-8-14-7-2-3-10-16(14)17/h2-3,5,7-8,10-11,13,15H,4,6,9,12H2,1H3,(H2,19,20,21)/t13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.3877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.387 g/mol | logS: -5.29243 | SlogP: 4.54 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0591102 | Sterimol/B1: 2.54824 | Sterimol/B2: 4.27309 | Sterimol/B3: 5.57007 | |||
| Sterimol/B4: 5.6714 | Sterimol/L: 16.9024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.983 | Positive charged surface: 358.228 | Negative charged surface: 178.374 | Volume: 293.25 | |||
| Hydrophobic surface: 477.625 | Hydrophilic surface: 69.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.