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| SMILES: | FC(F)(F)c1cc(ccc1)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCC(CC2)C)cc 1 |
| InChI: | InChI=1/C26H30F3N3O3/c1-17-9-11-32(12-10-17)23-8-7-20(15-22(23)25(34)30-16-21-6-3-13-35-21)31-24(33)18-4-2-5-19(14-18)26(27,28)29/h2,4-5,7-8,14-15,17,21H,3,6,9-13,16H2,1H3,(H,30,34)(H,31,33)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=171.745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.538 g/mol | logS: -6.44935 | SlogP: 5.4143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458543 | Sterimol/B1: 2.14363 | Sterimol/B2: 3.66765 | Sterimol/B3: 3.6926 | |||
| Sterimol/B4: 13.3333 | Sterimol/L: 19.4266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.778 | Positive charged surface: 502.116 | Negative charged surface: 290.662 | Volume: 447.875 | |||
| Hydrophobic surface: 588.402 | Hydrophilic surface: 204.376 | |||||
| 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: 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.