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| SMILES: | OC(=O)c1ccc(cc1)\C=N\NC(=O)CNC(=O)CCc1ccccc1 |
| InChI: | InChI=1/C19H19N3O4/c23-17(11-8-14-4-2-1-3-5-14)20-13-18(24)22-21-12-15-6-9-16(10-7-15)19(25)26/h1-7,9-10,12H,8,11,13H2,(H,20,23)(H,22,24)(H,25,26)/b21-12+ |
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Potential Energy Epot(MMFF94)=85.6444 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.378 g/mol | logS: -3.62351 | SlogP: 1.58387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0165153 | Sterimol/B1: 2.97146 | Sterimol/B2: 3.61717 | Sterimol/B3: 3.61846 | |||
| Sterimol/B4: 5.81866 | Sterimol/L: 22.9938 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.276 | Positive charged surface: 399.773 | Negative charged surface: 264.503 | Volume: 335.75 | |||
| Hydrophobic surface: 431.974 | Hydrophilic surface: 232.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
