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| SMILES: | O=C(Nc1ccc(cc1)C(=O)Nc1ncccc1)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C21H19N3O4/c25-19(24-16-3-1-2-10-22-16)12-6-8-15(9-7-12)23-20(26)17-13-4-5-14(11-13)18(17)21(27)28/h1-10,13-14,17-18H,11H2,(H,23,26)(H,27,28)(H,22,24,25)/p-1/t13-,14+,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.1072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.392 g/mol | logS: -3.21101 | SlogP: 1.4606 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0270385 | Sterimol/B1: 3.04552 | Sterimol/B2: 3.57091 | Sterimol/B3: 4.09645 | |||
| Sterimol/B4: 5.53733 | Sterimol/L: 20.11 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.271 | Positive charged surface: 370.805 | Negative charged surface: 254.466 | Volume: 344.875 | |||
| Hydrophobic surface: 443.8 | Hydrophilic surface: 181.471 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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