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| SMILES: | O=C(NC(CCCC[NH3+])C(=O)[O-])C(NC(=O)C[NH3+])Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p+2/t10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=18.0092 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.4 g/mol | logS: -0.69334 | SlogP: -5.25513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0809242 | Sterimol/B1: 2.51722 | Sterimol/B2: 3.8403 | Sterimol/B3: 5.40179 | |||
| Sterimol/B4: 8.15116 | Sterimol/L: 16.1322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.618 | Positive charged surface: 523.626 | Negative charged surface: 94.9923 | Volume: 322.75 | |||
| Hydrophobic surface: 247.739 | Hydrophilic surface: 370.879 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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