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| SMILES: | Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C24H32FN3O2/c1-16-7-3-6-10-21(16)26-23(29)18-11-13-28(14-12-18)15-22-17(2)30-24(27-22)19-8-4-5-9-20(19)25/h4-5,8-9,16,18,21H,3,6-7,10-15H2,1-2H3,(H,26,29)/p+1/t16-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=33.7226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.545 g/mol | logS: -5.64776 | SlogP: 3.54532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736797 | Sterimol/B1: 2.53497 | Sterimol/B2: 2.70234 | Sterimol/B3: 5.11695 | |||
| Sterimol/B4: 9.3181 | Sterimol/L: 18.1103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.495 | Positive charged surface: 519.777 | Negative charged surface: 207.718 | Volume: 417.875 | |||
| Hydrophobic surface: 648.458 | Hydrophilic surface: 79.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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