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| SMILES: | FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)Cc1ccccc1 |
| InChI: | InChI=1/C22H24F3N3O2/c23-22(24,25)21(30)28(15-16-7-3-1-4-8-16)19(17-11-13-26-14-12-17)20(29)27-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-19H,2,5-6,9-10,15H2,(H,27,29)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=134.653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.447 g/mol | logS: -4.66148 | SlogP: 4.9445 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.236573 | Sterimol/B1: 2.25668 | Sterimol/B2: 3.95021 | Sterimol/B3: 5.08317 | |||
| Sterimol/B4: 10.8097 | Sterimol/L: 13.2762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.347 | Positive charged surface: 396.38 | Negative charged surface: 227.967 | Volume: 377.5 | |||
| Hydrophobic surface: 484.504 | Hydrophilic surface: 139.843 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.