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| SMILES: | Fc1ccc(cc1)CN(C(=O)CCC(=O)Nc1nccc(c1)C)CC(=O)NCC1OCCC1 |
| InChI: | InChI=1/C24H29FN4O4/c1-17-10-11-26-21(13-17)28-22(30)8-9-24(32)29(15-18-4-6-19(25)7-5-18)16-23(31)27-14-20-3-2-12-33-20/h4-7,10-11,13,20H,2-3,8-9,12,14-16H2,1H3,(H,27,31)(H,26,28,30)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.3078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.518 g/mol | logS: -3.8749 | SlogP: 2.83822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315006 | Sterimol/B1: 2.34132 | Sterimol/B2: 3.13645 | Sterimol/B3: 3.86974 | |||
| Sterimol/B4: 11.5647 | Sterimol/L: 22.6713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.524 | Positive charged surface: 544.904 | Negative charged surface: 247.62 | Volume: 432.625 | |||
| Hydrophobic surface: 647.781 | Hydrophilic surface: 144.743 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.