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| SMILES: | O(CCCC)CCCNc1ncnc2c1c(ccc2)C(=O)[O-] |
| InChI: | InChI=1/C16H21N3O3/c1-2-3-9-22-10-5-8-17-15-14-12(16(20)21)6-4-7-13(14)18-11-19-15/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,20,21)(H,17,18,19)/p-1 |
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Potential Energy Epot(MMFF94)=22.1018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.354 g/mol | logS: -3.8606 | SlogP: 1.612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0125412 | Sterimol/B1: 2.59686 | Sterimol/B2: 2.70912 | Sterimol/B3: 4.36866 | |||
| Sterimol/B4: 6.26285 | Sterimol/L: 19.4959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.446 | Positive charged surface: 410.327 | Negative charged surface: 167.55 | Volume: 294.375 | |||
| Hydrophobic surface: 412.047 | Hydrophilic surface: 171.399 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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