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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/p+2/t7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=-106.563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.409 g/mol | logS: -1.08575 | SlogP: -8.2812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0427719 | Sterimol/B1: 2.73514 | Sterimol/B2: 4.20215 | Sterimol/B3: 4.32896 | |||
| Sterimol/B4: 6.0458 | Sterimol/L: 20.3557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.336 | Positive charged surface: 515.694 | Negative charged surface: 130.642 | Volume: 322 | |||
| Hydrophobic surface: 182.006 | Hydrophilic surface: 464.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 7 | |||
| Chiral centers: 2 | ||||||
| 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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