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| SMILES: | Fc1cc2c([nH]cc2CC([NH3+])C(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)= O)cc1 |
| InChI: | InChI=1/C24H25FN4O3/c1-2-32-24(31)22(10-15-13-27-20-6-4-3-5-17(15)20)29-23(30)19(26)9-14-12-28-21-8-7-16(25)11-18(14)21/h3-8,11-13,19,22,27-28H,2,9-10,26H2,1H3,(H,29,30)/p+1/t19-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.4826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.495 g/mol | logS: -4.69898 | SlogP: 2.23184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114859 | Sterimol/B1: 3.54507 | Sterimol/B2: 4.4758 | Sterimol/B3: 4.71428 | |||
| Sterimol/B4: 7.34534 | Sterimol/L: 18.0331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.389 | Positive charged surface: 449.065 | Negative charged surface: 234.647 | Volume: 417.375 | |||
| Hydrophobic surface: 474.603 | Hydrophilic surface: 215.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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