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| SMILES: | OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)Nc1ncccc1 |
| InChI: | InChI=1/C20H19N3O4/c24-18(23-17-7-3-4-12-21-17)13-8-10-14(11-9-13)22-19(25)15-5-1-2-6-16(15)20(26)27/h1-4,7-12,15-16H,5-6H2,(H,22,25)(H,26,27)(H,21,23,24)/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.3245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.389 g/mol | logS: -2.53738 | SlogP: 2.9394 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0321443 | Sterimol/B1: 2.84378 | Sterimol/B2: 3.30721 | Sterimol/B3: 3.97948 | |||
| Sterimol/B4: 5.62854 | Sterimol/L: 20.5795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.567 | Positive charged surface: 392.779 | Negative charged surface: 232.788 | Volume: 337.25 | |||
| Hydrophobic surface: 443.662 | Hydrophilic surface: 181.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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