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| SMILES: | O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)C(CC)C |
| InChI: | InChI=1/C17H24N2O2/c1-5-11(2)14(16(20)21)18-15-13-9-7-6-8-12(13)10-17(3,4)19-15/h6-9,11,14H,5,10H2,1-4H3,(H,18,19)(H,20,21)/p-1/t11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.8351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.383 g/mol | logS: -3.96633 | SlogP: 1.52207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143376 | Sterimol/B1: 2.98157 | Sterimol/B2: 4.26406 | Sterimol/B3: 4.65888 | |||
| Sterimol/B4: 6.41997 | Sterimol/L: 13.9129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.714 | Positive charged surface: 337.34 | Negative charged surface: 199.374 | Volume: 300.125 | |||
| Hydrophobic surface: 396.246 | Hydrophilic surface: 140.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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