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| SMILES: | O1CCCC1C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C19H19N3O2/c1-12-8-9-13(18-20-14-5-2-3-6-15(14)21-18)11-16(12)22-19(23)17-7-4-10-24-17/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.3795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.38 g/mol | logS: -5.54782 | SlogP: 3.65582 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0262165 | Sterimol/B1: 2.43534 | Sterimol/B2: 3.01928 | Sterimol/B3: 3.07878 | |||
| Sterimol/B4: 9.39778 | Sterimol/L: 16.3199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.48 | Positive charged surface: 381.909 | Negative charged surface: 211.571 | Volume: 314 | |||
| Hydrophobic surface: 514.25 | Hydrophilic surface: 79.23 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.