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| SMILES: | FC(F)(F)CNC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCCc1c2cc(OC)ccc2[n H]c1 |
| InChI: | InChI=1/C27H33F3N4O3/c1-17(2)24(33-16-27(28,29)30)26(36)34-23(13-18-7-5-4-6-8-18)25(35)31-12-11-19-15-32-22-10-9-20(37-3)14-21(19)22/h4-10,14-15,17,23-24,32-33H,11-13,16H2,1-3H3,(H,31,35)(H,34,36)/t23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=149.088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.58 g/mol | logS: -5.51538 | SlogP: 4.15904 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623256 | Sterimol/B1: 2.53667 | Sterimol/B2: 2.76182 | Sterimol/B3: 6.06713 | |||
| Sterimol/B4: 9.01814 | Sterimol/L: 21.0519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.147 | Positive charged surface: 497.363 | Negative charged surface: 311.207 | Volume: 484.625 | |||
| Hydrophobic surface: 571.796 | Hydrophilic surface: 241.351 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.