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| SMILES: | O=C1N(Cc2ccccc2)C(c2c1cccc2)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C22H24N2O2/c25-21(23-17-11-5-2-6-12-17)20-18-13-7-8-14-19(18)22(26)24(20)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15H2,(H,23,25)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.5632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.446 g/mol | logS: -4.95903 | SlogP: 4.1945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106758 | Sterimol/B1: 2.5927 | Sterimol/B2: 2.61247 | Sterimol/B3: 4.84112 | |||
| Sterimol/B4: 9.44393 | Sterimol/L: 16.5318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.513 | Positive charged surface: 391.429 | Negative charged surface: 226.084 | Volume: 351.625 | |||
| Hydrophobic surface: 556.315 | Hydrophilic surface: 61.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.