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| SMILES: | O(C)c1cc(ccc1OC)CCNC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1 |
| InChI: | InChI=1/C24H31N3O4/c1-30-20-12-11-18(17-21(20)31-2)13-16-25-22(28)24(14-7-4-8-15-24)27-23(29)26-19-9-5-3-6-10-19/h3,5-6,9-12,17H,4,7-8,13-16H2,1-2H3,(H,25,28)(H2,26,27,29) |
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Potential Energy Epot(MMFF94)=105.504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.529 g/mol | logS: -5.00203 | SlogP: 3.88707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743683 | Sterimol/B1: 2.57564 | Sterimol/B2: 5.40819 | Sterimol/B3: 5.69834 | |||
| Sterimol/B4: 8.16232 | Sterimol/L: 17.4726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.439 | Positive charged surface: 546.205 | Negative charged surface: 211.234 | Volume: 419.25 | |||
| Hydrophobic surface: 678.371 | Hydrophilic surface: 79.068 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.