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| SMILES: | OCCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1n(ccc1)C |
| InChI: | InChI=1/C18H21N3O3/c1-21-11-5-9-15(21)13-16(18(24)19-10-6-12-22)20-17(23)14-7-3-2-4-8-14/h2-5,7-9,11,13,22H,6,10,12H2,1H3,(H,19,24)(H,20,23)/b16-13+ |
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Potential Energy Epot(MMFF94)=104.89 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.384 g/mol | logS: -2.53223 | SlogP: 1.6538 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475925 | Sterimol/B1: 2.12319 | Sterimol/B2: 2.80995 | Sterimol/B3: 4.03355 | |||
| Sterimol/B4: 12.21 | Sterimol/L: 15.6299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.904 | Positive charged surface: 390.464 | Negative charged surface: 212.44 | Volume: 318.875 | |||
| Hydrophobic surface: 467.185 | Hydrophilic surface: 135.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: no related molecules available.