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| SMILES: | FC(F)(F)c1cc(ccc1)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCc3c(C2)ccc c3)cc1 |
| InChI: | InChI=1/C29H28F3N3O3/c30-29(31,32)22-8-3-7-20(15-22)27(36)34-23-10-11-26(35-13-12-19-5-1-2-6-21(19)18-35)25(16-23)28(37)33-17-24-9-4-14-38-24/h1-3,5-8,10-11,15-16,24H,4,9,12-14,17-18H2,(H,33,37)(H,34,36)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=198.843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.555 g/mol | logS: -7.13175 | SlogP: 6.00707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0583912 | Sterimol/B1: 2.22218 | Sterimol/B2: 3.57241 | Sterimol/B3: 4.68048 | |||
| Sterimol/B4: 13.3967 | Sterimol/L: 20.6351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.72 | Positive charged surface: 484.176 | Negative charged surface: 343.544 | Volume: 474 | |||
| Hydrophobic surface: 647.792 | Hydrophilic surface: 179.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.