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| SMILES: | Fc1ccc(cc1)C(=O)N1CC(CC)C(CC1)CC(=O)NCc1cccnc1 |
| InChI: | InChI=1/C22H26FN3O2/c1-2-17-15-26(22(28)18-5-7-20(23)8-6-18)11-9-19(17)12-21(27)25-14-16-4-3-10-24-13-16/h3-8,10,13,17,19H,2,9,11-12,14-15H2,1H3,(H,25,27)/t17-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.467 g/mol | logS: -3.62995 | SlogP: 3.6819 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0797783 | Sterimol/B1: 2.36367 | Sterimol/B2: 2.74451 | Sterimol/B3: 5.16705 | |||
| Sterimol/B4: 9.25293 | Sterimol/L: 18.3767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.076 | Positive charged surface: 441.341 | Negative charged surface: 217.735 | Volume: 369.25 | |||
| Hydrophobic surface: 554.096 | Hydrophilic surface: 104.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.