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| SMILES: | O(C(C)(C)C)C(=O)NC(CCCCNC(=O)c1cccnc1)C(=O)[O-] |
| InChI: | InChI=1/C17H25N3O5/c1-17(2,3)25-16(24)20-13(15(22)23)8-4-5-10-19-14(21)12-7-6-9-18-11-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=34.266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.395 g/mol | logS: -2.36549 | SlogP: 0.6249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533963 | Sterimol/B1: 2.4746 | Sterimol/B2: 3.58631 | Sterimol/B3: 3.97726 | |||
| Sterimol/B4: 9.2274 | Sterimol/L: 18.7636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.051 | Positive charged surface: 434.656 | Negative charged surface: 211.395 | Volume: 339.5 | |||
| Hydrophobic surface: 415.889 | Hydrophilic surface: 230.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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