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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N |
| InChI: | InChI=1/C21H22N4O4/c22-20(27)18(10-15-11-23-17-9-5-4-8-16(15)17)25-19(26)12-24-21(28)29-13-14-6-2-1-3-7-14/h1-9,11,18,23H,10,12-13H2,(H2,22,27)(H,24,28)(H,25,26)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.4626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.431 g/mol | logS: -4.17823 | SlogP: 1.87327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0786037 | Sterimol/B1: 2.94058 | Sterimol/B2: 4.97586 | Sterimol/B3: 5.7687 | |||
| Sterimol/B4: 6.82233 | Sterimol/L: 18.4427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.63 | Positive charged surface: 418.946 | Negative charged surface: 273.296 | Volume: 371.625 | |||
| Hydrophobic surface: 458.167 | Hydrophilic surface: 237.463 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.