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| SMILES: | O(CC)C(=O)Nc1nc2nc(cnc2c(NC(CCC[NH+](CC)CC)C)c1)-c1ccccc1 |
| InChI: | InChI=1/C25H34N6O2/c1-5-31(6-2)15-11-12-18(4)27-20-16-22(30-25(32)33-7-3)29-24-23(20)26-17-21(28-24)19-13-9-8-10-14-19/h8-10,13-14,16-18H,5-7,11-12,15H2,1-4H3,(H2,27,28,29,30,32)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.1706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.595 g/mol | logS: -5.50325 | SlogP: 3.7655 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11493 | Sterimol/B1: 1.969 | Sterimol/B2: 7.0993 | Sterimol/B3: 8.21905 | |||
| Sterimol/B4: 10.2754 | Sterimol/L: 16.9598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.093 | Positive charged surface: 614.239 | Negative charged surface: 233.99 | Volume: 466.75 | |||
| Hydrophobic surface: 627.294 | Hydrophilic surface: 225.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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