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| SMILES: | FC(F)(F)C(NC(=O)c1cc(ccc1)C)(N1CCCCC1c1cccnc1)C(F)(F)F |
| InChI: | InChI=1/C21H21F6N3O/c1-14-6-4-7-15(12-14)18(31)29-19(20(22,23)24,21(25,26)27)30-11-3-2-9-17(30)16-8-5-10-28-13-16/h4-8,10,12-13,17H,2-3,9,11H2,1H3,(H,29,31)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=224.484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.407 g/mol | logS: -5.38867 | SlogP: 6.10322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.289724 | Sterimol/B1: 2.99756 | Sterimol/B2: 3.70996 | Sterimol/B3: 6.05039 | |||
| Sterimol/B4: 8.46782 | Sterimol/L: 13.1634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.551 | Positive charged surface: 320.394 | Negative charged surface: 258.158 | Volume: 361.625 | |||
| Hydrophobic surface: 434.338 | Hydrophilic surface: 144.213 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.