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| SMILES: | Fc1cc(ccc1)C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(OC)cc1 |
| InChI: | InChI=1/C23H24FN3O4/c1-31-18-7-5-14(6-8-18)11-19-23(30)27-10-9-17(13-20(27)22(29)26-19)25-21(28)15-3-2-4-16(24)12-15/h2-8,12,17,19-20H,9-11,13H2,1H3,(H,25,28)(H,26,29)/t17-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.46 g/mol | logS: -4.64611 | SlogP: 1.66477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0398523 | Sterimol/B1: 2.52007 | Sterimol/B2: 2.97461 | Sterimol/B3: 4.58453 | |||
| Sterimol/B4: 6.87257 | Sterimol/L: 22.3221 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.428 | Positive charged surface: 425.818 | Negative charged surface: 265.61 | Volume: 390.125 | |||
| Hydrophobic surface: 566.303 | Hydrophilic surface: 125.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.