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| SMILES: | O=C(NC(CCCC[NH3+])C(=O)[O-])C(NC(=O)C([NH3+])C)Cc1[nH+]c[nH] c1 |
| InChI: | InChI=1/C15H26N6O4/c1-9(17)13(22)21-12(6-10-7-18-8-19-10)14(23)20-11(15(24)25)4-2-3-5-16/h7-9,11-12H,2-6,16-17H2,1H3,(H,18,19)(H,20,23)(H,21,22)(H,24,25)/p+2/t9-,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.0226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.427 g/mol | logS: -1.02055 | SlogP: -4.86663 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0790238 | Sterimol/B1: 2.36962 | Sterimol/B2: 3.77527 | Sterimol/B3: 4.14824 | |||
| Sterimol/B4: 10.5833 | Sterimol/L: 16.468 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.095 | Positive charged surface: 534.015 | Negative charged surface: 112.081 | Volume: 342.875 | |||
| Hydrophobic surface: 280.253 | Hydrophilic surface: 365.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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