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| SMILES: | Fc1ccccc1NC(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CC1OCCC1 |
| InChI: | InChI=1/C23H24FN3O3/c1-15-8-9-16-12-17(22(28)25-21(16)11-15)13-27(14-18-5-4-10-30-18)23(29)26-20-7-3-2-6-19(20)24/h2-3,6-9,11-12,18H,4-5,10,13-14H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.8593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.461 g/mol | logS: -5.42036 | SlogP: 4.18272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.083623 | Sterimol/B1: 3.17237 | Sterimol/B2: 4.98104 | Sterimol/B3: 6.09105 | |||
| Sterimol/B4: 7.1728 | Sterimol/L: 17.0303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.02 | Positive charged surface: 441.495 | Negative charged surface: 243.525 | Volume: 385.375 | |||
| Hydrophobic surface: 606.292 | Hydrophilic surface: 78.728 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.