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| SMILES: | O=C(Nc1nn(cc1)Cc1ccc(cc1)C)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C20H23N3O3/c1-12-2-4-13(5-3-12)11-23-9-8-16(22-23)21-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-5,8-9,14-15,17-18H,6-7,10-11H2,1H3,(H,25,26)(H,21,22,24)/p-1/t14-,15+,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=37.0066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.414 g/mol | logS: -4.23535 | SlogP: 1.85692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0686523 | Sterimol/B1: 2.40559 | Sterimol/B2: 2.76544 | Sterimol/B3: 5.2054 | |||
| Sterimol/B4: 7.6252 | Sterimol/L: 17.1909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.826 | Positive charged surface: 382.102 | Negative charged surface: 231.724 | Volume: 340.5 | |||
| Hydrophobic surface: 473.853 | Hydrophilic surface: 139.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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