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| SMILES: | Fc1ccc(cc1)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCC(CC2)Cc2ccccc2)c c1 |
| InChI: | InChI=1/C31H34FN3O3/c32-25-10-8-24(9-11-25)30(36)34-26-12-13-29(28(20-26)31(37)33-21-27-7-4-18-38-27)35-16-14-23(15-17-35)19-22-5-2-1-3-6-22/h1-3,5-6,8-13,20,23,27H,4,7,14-19,21H2,(H,33,37)(H,34,36)/t27-/m1/s1 |
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Potential Energy Epot(MMFF94)=181.912 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.629 g/mol | logS: -7.18994 | SlogP: 5.44587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584088 | Sterimol/B1: 2.87626 | Sterimol/B2: 5.93378 | Sterimol/B3: 6.25753 | |||
| Sterimol/B4: 11.2838 | Sterimol/L: 21.3542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 865.835 | Positive charged surface: 567.166 | Negative charged surface: 298.669 | Volume: 505 | |||
| Hydrophobic surface: 785.267 | Hydrophilic surface: 80.568 | |||||
| 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.