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| SMILES: | OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C19H23N3O3/c23-12-17(19(25)21-14-5-1-2-6-14)22-18(24)10-9-13-11-20-16-8-4-3-7-15(13)16/h3-4,7-11,14,17,20,23H,1-2,5-6,12H2,(H,21,25)(H,22,24)/b10-9+/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.4615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.411 g/mol | logS: -3.25268 | SlogP: 1.717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0344373 | Sterimol/B1: 2.46588 | Sterimol/B2: 3.60219 | Sterimol/B3: 5.03453 | |||
| Sterimol/B4: 5.85202 | Sterimol/L: 20.71 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.485 | Positive charged surface: 397.642 | Negative charged surface: 229.999 | Volume: 334 | |||
| Hydrophobic surface: 468.8 | Hydrophilic surface: 164.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.