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| SMILES: | O=C1N(CC(=O)NC(C)c2ccccc2)C(=O)NC12CCCc1c2cccc1 |
| InChI: | InChI=1/C22H23N3O3/c1-15(16-8-3-2-4-9-16)23-19(26)14-25-20(27)22(24-21(25)28)13-7-11-17-10-5-6-12-18(17)22/h2-6,8-10,12,15H,7,11,13-14H2,1H3,(H,23,26)(H,24,28)/t15-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.6191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.444 g/mol | logS: -4.97093 | SlogP: 3.05437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0495503 | Sterimol/B1: 2.11931 | Sterimol/B2: 3.69006 | Sterimol/B3: 6.36552 | |||
| Sterimol/B4: 6.41517 | Sterimol/L: 19.062 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.619 | Positive charged surface: 377.082 | Negative charged surface: 269.537 | Volume: 362.25 | |||
| Hydrophobic surface: 512.671 | Hydrophilic surface: 133.948 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.