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| SMILES: | O=C(NC1CCCCC1C)Cn1c2c(cccc2)cc1 |
| InChI: | InChI=1/C17H22N2O/c1-13-6-2-4-8-15(13)18-17(20)12-19-11-10-14-7-3-5-9-16(14)19/h3,5,7,9-11,13,15H,2,4,6,8,12H2,1H3,(H,18,20)/t13-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=42.4072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 270.376 g/mol | logS: -3.41427 | SlogP: 3.6026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0684527 | Sterimol/B1: 2.1417 | Sterimol/B2: 3.23078 | Sterimol/B3: 3.75933 | |||
| Sterimol/B4: 7.09657 | Sterimol/L: 14.7432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.498 | Positive charged surface: 343.717 | Negative charged surface: 171.527 | Volume: 285.5 | |||
| Hydrophobic surface: 464.96 | Hydrophilic surface: 55.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.