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| SMILES: | O=C(NCC(=O)N)C(NC(=O)C([NH3+])CCCC[NH3+])Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C14H25N7O3/c15-4-2-1-3-10(16)13(23)21-11(5-9-6-18-8-20-9)14(24)19-7-12(17)22/h6,8,10-11H,1-5,7,15-16H2,(H2,17,22)(H,18,20)(H,19,24)(H,21,23)/p+3/t10-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.1459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.424 g/mol | logS: -0.71561 | SlogP: -4.51973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0876139 | Sterimol/B1: 3.36431 | Sterimol/B2: 3.37639 | Sterimol/B3: 5.27728 | |||
| Sterimol/B4: 9.08183 | Sterimol/L: 18.6001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.676 | Positive charged surface: 567.367 | Negative charged surface: 91.3089 | Volume: 334.5 | |||
| Hydrophobic surface: 239.585 | Hydrophilic surface: 419.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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