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| SMILES: | O=C(NC1CCCCC1)CCC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1 |
| InChI: | InChI=1/C23H32N4O2/c1-23(2,3)19-16-20(27(26-19)18-12-8-5-9-13-18)25-22(29)15-14-21(28)24-17-10-6-4-7-11-17/h5,8-9,12-13,16-17H,4,6-7,10-11,14-15H2,1-3H3,(H,24,28)(H,25,29) |
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Potential Energy Epot(MMFF94)=89.0742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.535 g/mol | logS: -4.37839 | SlogP: 4.3374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0319954 | Sterimol/B1: 2.20727 | Sterimol/B2: 2.8233 | Sterimol/B3: 5.00642 | |||
| Sterimol/B4: 10.7205 | Sterimol/L: 19.8906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.642 | Positive charged surface: 502.311 | Negative charged surface: 235.331 | Volume: 408.375 | |||
| Hydrophobic surface: 607.247 | Hydrophilic surface: 130.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.