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| SMILES: | O=C(N)C(NC(=O)C([NH3+])Cc1ccccc1)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C20H22N4O2/c21-16(10-13-6-2-1-3-7-13)20(26)24-18(19(22)25)11-14-12-23-17-9-5-4-8-15(14)17/h1-9,12,16,18,23H,10-11,21H2,(H2,22,25)(H,24,26)/p+1/t16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.9432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.43 g/mol | logS: -3.65728 | SlogP: 0.53364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16052 | Sterimol/B1: 4.0156 | Sterimol/B2: 4.23071 | Sterimol/B3: 5.46323 | |||
| Sterimol/B4: 6.49917 | Sterimol/L: 14.6106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.276 | Positive charged surface: 384.215 | Negative charged surface: 214.293 | Volume: 350.375 | |||
| Hydrophobic surface: 405.632 | Hydrophilic surface: 195.644 | |||||
| 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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