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| SMILES: | O=C(NC1CCCC(C)C1C)Cc1c2c(n(c1)C)cccc2 |
| InChI: | InChI=1/C19H26N2O/c1-13-7-6-9-17(14(13)2)20-19(22)11-15-12-21(3)18-10-5-4-8-16(15)18/h4-5,8,10,12-14,17H,6-7,9,11H2,1-3H3,(H,20,22)/t13-,14-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.43 g/mol | logS: -3.96452 | SlogP: 4.02087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0784888 | Sterimol/B1: 3.72107 | Sterimol/B2: 3.92154 | Sterimol/B3: 4.08171 | |||
| Sterimol/B4: 6.03724 | Sterimol/L: 15.9155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.392 | Positive charged surface: 405.836 | Negative charged surface: 163.835 | Volume: 318.5 | |||
| Hydrophobic surface: 494.864 | Hydrophilic surface: 78.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.