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| SMILES: | O=C(NCC(=O)N)C1N(CCC1)C(=O)C(NC(=O)C([NH3+])CC(C)C)CCCNC(=[N H2+])N |
| InChI: | InChI=1/C19H36N8O4/c1-11(2)9-12(20)16(29)26-13(5-3-7-24-19(22)23)18(31)27-8-4-6-14(27)17(30)25-10-15(21)28/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,30)(H,26,29)(H4,22,23,24)/p+2/t12-,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=0.834127 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.565 g/mol | logS: -2.75928 | SlogP: -4.8361 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0830748 | Sterimol/B1: 2.34132 | Sterimol/B2: 2.43013 | Sterimol/B3: 5.82497 | |||
| Sterimol/B4: 12.0573 | Sterimol/L: 19.7705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.037 | Positive charged surface: 614.651 | Negative charged surface: 163.385 | Volume: 436.625 | |||
| Hydrophobic surface: 351.478 | Hydrophilic surface: 426.559 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| 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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