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| SMILES: | O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C18H23N3O4/c1-3-12(2)16(18(24)25)20-15(22)9-6-10-21-11-19-14-8-5-4-7-13(14)17(21)23/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3,(H,20,22)(H,24,25)/p-1/t12-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=36.1297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.391 g/mol | logS: -3.74026 | SlogP: 0.8632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471441 | Sterimol/B1: 2.33141 | Sterimol/B2: 2.78095 | Sterimol/B3: 3.94943 | |||
| Sterimol/B4: 7.69382 | Sterimol/L: 18.1816 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.318 | Positive charged surface: 379.896 | Negative charged surface: 233.421 | Volume: 331.625 | |||
| Hydrophobic surface: 402.168 | Hydrophilic surface: 211.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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