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| SMILES: | Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)CC1OCCC1 |
| InChI: | InChI=1/C24H30FN3O3/c1-4-23(29)26-20-10-11-22(27(2)3)18(14-20)15-28(16-21-9-6-12-31-21)24(30)17-7-5-8-19(25)13-17/h5,7-8,10-11,13-14,21H,4,6,9,12,15-16H2,1-3H3,(H,26,29)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=189.879 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.52 g/mol | logS: -4.52155 | SlogP: 4.328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125121 | Sterimol/B1: 4.59409 | Sterimol/B2: 4.87372 | Sterimol/B3: 4.8942 | |||
| Sterimol/B4: 7.52919 | Sterimol/L: 17.6501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.939 | Positive charged surface: 514.624 | Negative charged surface: 189.315 | Volume: 417.625 | |||
| Hydrophobic surface: 620.078 | Hydrophilic surface: 83.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.