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| SMILES: | OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)Cc1ccccc1 |
| InChI: | InChI=1/C21H22N2O3/c24-20(23-19(21(25)26)13-15-7-2-1-3-8-15)12-6-9-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,22H,6,9,12-13H2,(H,23,24)(H,25,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.1886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.418 g/mol | logS: -3.79128 | SlogP: 3.30264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0752986 | Sterimol/B1: 2.55124 | Sterimol/B2: 3.47469 | Sterimol/B3: 3.95537 | |||
| Sterimol/B4: 8.93813 | Sterimol/L: 16.0235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.104 | Positive charged surface: 383.668 | Negative charged surface: 255.428 | Volume: 348.375 | |||
| Hydrophobic surface: 480.057 | Hydrophilic surface: 163.047 | |||||
| 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
