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| SMILES: | Fc1ccccc1NC(=O)N(CC1=Cc2c(NC1=O)c(ccc2)C)CC1OCCC1 |
| InChI: | InChI=1/C23H24FN3O3/c1-15-6-4-7-16-12-17(22(28)26-21(15)16)13-27(14-18-8-5-11-30-18)23(29)25-20-10-3-2-9-19(20)24/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,25,29)(H,26,28)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.7734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.461 g/mol | logS: -5.10691 | SlogP: 4.18272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117164 | Sterimol/B1: 2.89465 | Sterimol/B2: 5.26622 | Sterimol/B3: 5.91032 | |||
| Sterimol/B4: 8.11976 | Sterimol/L: 14.7352 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.714 | Positive charged surface: 431.919 | Negative charged surface: 242.794 | Volume: 383.25 | |||
| Hydrophobic surface: 604.945 | Hydrophilic surface: 69.769 | |||||
| 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.