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| SMILES: | O=C(NC(C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N)C)C(NC(=O)C([N H3+])CCCC[NH3+])Cc1ccc([N+](=O)[O-])cc1 |
| InChI: | InChI=1/C27H36N8O8/c1-16(25(37)32-22(24(30)36)14-17-5-9-19(10-6-17)34(40)41)31-27(39)23(33-26(38)21(29)4-2-3-13-28)15-18-7-11-20(12-8-18)35(42)43/h5-12,16,21-23H,2-4,13-15,28-29H2,1H3,(H2,30,36)(H,31,39)(H,32,37)(H,33,38)/p+2/t16-,21-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=129.687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.649 g/mol | logS: -5.89247 | SlogP: -1.72956 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0503118 | Sterimol/B1: 4.11683 | Sterimol/B2: 4.18211 | Sterimol/B3: 7.72745 | |||
| Sterimol/B4: 9.93073 | Sterimol/L: 18.347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 961.472 | Positive charged surface: 589.672 | Negative charged surface: 371.801 | Volume: 556.875 | |||
| Hydrophobic surface: 479.443 | Hydrophilic surface: 482.029 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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