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| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C19H23N3O4/c1-3-12(2)16(18(24)21-10-6-9-15(21)19(25)26)22-11-20-14-8-5-4-7-13(14)17(22)23/h4-5,7-8,11-12,15-16H,3,6,9-10H2,1-2H3,(H,25,26)/p-1/t12-,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.8749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.402 g/mol | logS: -4.10296 | SlogP: 0.9578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178336 | Sterimol/B1: 2.65256 | Sterimol/B2: 3.57095 | Sterimol/B3: 4.82321 | |||
| Sterimol/B4: 8.11905 | Sterimol/L: 14.53 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.393 | Positive charged surface: 342.474 | Negative charged surface: 232.919 | Volume: 337.875 | |||
| Hydrophobic surface: 411.861 | Hydrophilic surface: 163.532 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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