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| SMILES: | O=C(NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)[O-])C1N(CCC1)C(=O)C([NH3 +])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C22H40N8O5/c23-10-2-1-7-15(20(33)30-13-5-9-17(30)21(34)35)28-18(31)16-8-4-12-29(16)19(32)14(24)6-3-11-27-22(25)26/h14-17H,1-13,23-24H2,(H,28,31)(H,34,35)(H4,25,26,27)/p+2/t14-,15+,16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.9963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.629 g/mol | logS: -1.89626 | SlogP: -6.3306 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.223349 | Sterimol/B1: 2.54975 | Sterimol/B2: 3.31895 | Sterimol/B3: 8.05953 | |||
| Sterimol/B4: 11.1533 | Sterimol/L: 18.8105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.721 | Positive charged surface: 689.073 | Negative charged surface: 175.648 | Volume: 488.25 | |||
| Hydrophobic surface: 443.938 | Hydrophilic surface: 420.783 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 5 | |||
| Chiral centers: 4 | ||||||
| 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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