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| SMILES: | Fc1ccccc1C[NH+]1CCC2(O)C(CCCC2)C1c1ccc(N(CC)CC)cc1 |
| InChI: | InChI=1/C26H35FN2O/c1-3-28(4-2)22-14-12-20(13-15-22)25-23-10-7-8-16-26(23,30)17-18-29(25)19-21-9-5-6-11-24(21)27/h5-6,9,11-15,23,25,30H,3-4,7-8,10,16-19H2,1-2H3/p+1/t23-,25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.7824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.585 g/mol | logS: -5.37042 | SlogP: 4.485 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158993 | Sterimol/B1: 2.43477 | Sterimol/B2: 5.88191 | Sterimol/B3: 6.31586 | |||
| Sterimol/B4: 8.90923 | Sterimol/L: 14.4796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.385 | Positive charged surface: 514.313 | Negative charged surface: 189.072 | Volume: 433.25 | |||
| Hydrophobic surface: 616.197 | Hydrophilic surface: 87.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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