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| SMILES: | O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C18H23N3O4/c1-2-3-9-15(17(24)19-11-6-10-16(22)23)21-12-20-14-8-5-4-7-13(14)18(21)25/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3,(H,19,24)(H,22,23)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.7179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.391 g/mol | logS: -4.05371 | SlogP: 1.0073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0837151 | Sterimol/B1: 2.48403 | Sterimol/B2: 3.41059 | Sterimol/B3: 4.29226 | |||
| Sterimol/B4: 9.78713 | Sterimol/L: 18.1946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.789 | Positive charged surface: 395.969 | Negative charged surface: 240.82 | Volume: 332.875 | |||
| Hydrophobic surface: 420.845 | Hydrophilic surface: 215.944 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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