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| SMILES: | O(CC(=O)N1C(CCCC1C)C)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C26H32N2O3/c1-18-7-5-8-19(2)28(18)25(29)17-31-22-15-13-21(14-16-22)26(30)27-24-12-6-10-20-9-3-4-11-23(20)24/h3-4,9,11,13-16,18-19,24H,5-8,10,12,17H2,1-2H3,(H,27,30)/t18-,19-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=124.048 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.553 g/mol | logS: -5.7253 | SlogP: 4.75777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0572751 | Sterimol/B1: 3.07593 | Sterimol/B2: 3.19367 | Sterimol/B3: 6.18254 | |||
| Sterimol/B4: 6.87633 | Sterimol/L: 20.2033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.092 | Positive charged surface: 480.163 | Negative charged surface: 251.929 | Volume: 422.625 | |||
| Hydrophobic surface: 638.987 | Hydrophilic surface: 93.105 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.