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| SMILES: | O=C(NC(CCC[NH+](CC)CC)C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C |
| InChI: | InChI=1/C26H34N4O/c1-5-29(6-2)17-11-13-21(4)27-26(31)25-19-24(22-14-8-7-9-15-22)28-30(25)23-16-10-12-20(3)18-23/h7-10,12,14-16,18-19,21H,5-6,11,13,17H2,1-4H3,(H,27,31)/p+1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.7421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.593 g/mol | logS: -5.96561 | SlogP: 3.67092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.322688 | Sterimol/B1: 3.277 | Sterimol/B2: 5.46883 | Sterimol/B3: 8.55379 | |||
| Sterimol/B4: 9.36419 | Sterimol/L: 15.3664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.357 | Positive charged surface: 523.336 | Negative charged surface: 276.022 | Volume: 454.125 | |||
| Hydrophobic surface: 683.333 | Hydrophilic surface: 116.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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