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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+] )C)C)C(C)C)C |
| InChI: | InChI=1/C20H30N6O6/c1-10(2)16(25-19(29)13(5)22-17(27)11(3)21)20(30)23-12(4)18(28)24-14-6-8-15(9-7-14)26(31)32/h6-13,16H,21H2,1-5H3,(H,22,27)(H,23,30)(H,24,28)(H,25,29)/p+1/t11-,12-,13-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.8638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.504 g/mol | logS: -4.27426 | SlogP: -0.6861 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0586668 | Sterimol/B1: 2.20536 | Sterimol/B2: 3.49972 | Sterimol/B3: 6.11047 | |||
| Sterimol/B4: 8.80399 | Sterimol/L: 22.3128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.914 | Positive charged surface: 463.714 | Negative charged surface: 305.2 | Volume: 429.875 | |||
| Hydrophobic surface: 406.407 | Hydrophilic surface: 362.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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