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| SMILES: | FC(F)(F)c1cc(NC(=O)c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)c(N2CCCCC 2)cc1 |
| InChI: | InChI=1/C29H27F3N4O2/c1-38-23-13-10-20(11-14-23)27-24(19-36(34-27)22-8-4-2-5-9-22)28(37)33-25-18-21(29(30,31)32)12-15-26(25)35-16-6-3-7-17-35/h2,4-5,8-15,18-19H,3,6-7,16-17H2,1H3,(H,33,37) |
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Potential Energy Epot(MMFF94)=190.154 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.555 g/mol | logS: -7.69245 | SlogP: 7.1208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0882659 | Sterimol/B1: 3.2954 | Sterimol/B2: 3.50932 | Sterimol/B3: 5.48016 | |||
| Sterimol/B4: 13.7426 | Sterimol/L: 16.6265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.423 | Positive charged surface: 462.521 | Negative charged surface: 352.903 | Volume: 475 | |||
| Hydrophobic surface: 649.945 | Hydrophilic surface: 165.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.