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| SMILES: | FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(=O)NC(=O)NC(CC)C |
| InChI: | InChI=1/C17H24F3N5O2/c1-3-12(2)22-16(27)23-15(26)11-24-6-8-25(9-7-24)14-5-4-13(10-21-14)17(18,19)20/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,26,27)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.5561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.414 g/mol | logS: -2.70159 | SlogP: 0.7411 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0290839 | Sterimol/B1: 2.63159 | Sterimol/B2: 3.45687 | Sterimol/B3: 3.68165 | |||
| Sterimol/B4: 5.84458 | Sterimol/L: 21.3983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.41 | Positive charged surface: 442.968 | Negative charged surface: 226.442 | Volume: 351 | |||
| Hydrophobic surface: 394.341 | Hydrophilic surface: 275.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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