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| SMILES: | O=C1N(CC(=O)NC(=O)NC2CCCC2)C(=O)NC12CCCc1c2cccc1 |
| InChI: | InChI=1/C20H24N4O4/c25-16(22-18(27)21-14-8-2-3-9-14)12-24-17(26)20(23-19(24)28)11-5-7-13-6-1-4-10-15(13)20/h1,4,6,10,14H,2-3,5,7-9,11-12H2,(H,23,28)(H2,21,22,25,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.259 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.436 g/mol | logS: -4.06027 | SlogP: 1.84987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601253 | Sterimol/B1: 2.55038 | Sterimol/B2: 3.83778 | Sterimol/B3: 4.30495 | |||
| Sterimol/B4: 7.80234 | Sterimol/L: 18.1552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.21 | Positive charged surface: 426.964 | Negative charged surface: 211.245 | Volume: 356.25 | |||
| Hydrophobic surface: 468.702 | Hydrophilic surface: 169.508 | |||||
| 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.