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| SMILES: | Fc1ccc(cc1)CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NC1CCCC1 |
| InChI: | InChI=1/C23H27FN4O3/c24-18-10-8-17(9-11-18)15-28(16-22(30)26-19-5-1-2-6-19)23(31)13-12-21(29)27-20-7-3-4-14-25-20/h3-4,7-11,14,19H,1-2,5-6,12-13,15-16H2,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=75.4455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.492 g/mol | logS: -3.66188 | SlogP: 3.2934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.041245 | Sterimol/B1: 2.5719 | Sterimol/B2: 3.35872 | Sterimol/B3: 3.71079 | |||
| Sterimol/B4: 10.4218 | Sterimol/L: 20.7909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.081 | Positive charged surface: 488.87 | Negative charged surface: 251.21 | Volume: 409.5 | |||
| Hydrophobic surface: 611.952 | Hydrophilic surface: 128.129 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.