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| SMILES: | O=C(NC(CCCC[NH3+])C(=O)[O-])C(NC(=O)CNC(=O)C([NH3+])CCCC[NH3 +])Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C20H36N8O5/c21-7-3-1-5-14(23)18(30)25-11-17(29)27-16(9-13-10-24-12-26-13)19(31)28-15(20(32)33)6-2-4-8-22/h10,12,14-16H,1-9,11,21-23H2,(H,24,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)/p+3/t14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.3198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.583 g/mol | logS: -1.13819 | SlogP: -6.35813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11935 | Sterimol/B1: 2.88006 | Sterimol/B2: 4.34042 | Sterimol/B3: 5.95262 | |||
| Sterimol/B4: 12.6255 | Sterimol/L: 19.7948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 870.991 | Positive charged surface: 734.471 | Negative charged surface: 136.52 | Volume: 460.875 | |||
| Hydrophobic surface: 375.41 | Hydrophilic surface: 495.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 5 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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