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| SMILES: | O1C(CO)C(NC(=O)c2ccccc2)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C17H19N3O5/c1-10-8-20(17(24)19-15(10)22)14-7-12(13(9-21)25-14)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21H,7,9H2,1H3,(H,18,23)(H,19,22,24)/t12-,13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.4271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.355 g/mol | logS: -2.43592 | SlogP: 0.3479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155874 | Sterimol/B1: 3.32561 | Sterimol/B2: 4.00226 | Sterimol/B3: 4.2225 | |||
| Sterimol/B4: 7.82984 | Sterimol/L: 14.8242 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.61 | Positive charged surface: 356.576 | Negative charged surface: 211.034 | Volume: 311.875 | |||
| Hydrophobic surface: 391.323 | Hydrophilic surface: 176.287 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.