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| SMILES: | s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)Nc1cc(ccc1)C(F)(F)F |
| InChI: | InChI=1/C20H23F3N4O2S/c1-2-13-12-27(8-6-14(13)10-17(28)26-18-24-7-9-30-18)19(29)25-16-5-3-4-15(11-16)20(21,22)23/h3-5,7,9,11,13-14H,2,6,8,10,12H2,1H3,(H,25,29)(H,24,26,28)/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.249 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.49 g/mol | logS: -5.07417 | SlogP: 5.3822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500203 | Sterimol/B1: 2.31512 | Sterimol/B2: 2.50514 | Sterimol/B3: 4.88915 | |||
| Sterimol/B4: 9.19769 | Sterimol/L: 20.27 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.94 | Positive charged surface: 377.203 | Negative charged surface: 293.736 | Volume: 377.125 | |||
| Hydrophobic surface: 454.511 | Hydrophilic surface: 216.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.