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| SMILES: | O(CC)c1ccc(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)cc1 |
| InChI: | InChI=1/C22H22N4O4/c1-2-30-16-9-7-15(8-10-16)24-20(27)13-26-21(28)19(25-22(26)29)11-14-12-23-18-6-4-3-5-17(14)18/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,27)(H,25,29)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.7447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.442 g/mol | logS: -4.52778 | SlogP: 2.66817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0559294 | Sterimol/B1: 2.65991 | Sterimol/B2: 3.5587 | Sterimol/B3: 5.1921 | |||
| Sterimol/B4: 7.7599 | Sterimol/L: 20.5931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.58 | Positive charged surface: 431.29 | Negative charged surface: 260.763 | Volume: 378.625 | |||
| Hydrophobic surface: 487.085 | Hydrophilic surface: 208.495 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.