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| SMILES: | O=C(NCC[NH+]1CCCC1)CC(c1ccccc1)c1n2c(nc1)C=C(C=C2)C |
| InChI: | InChI=1/C23H28N4O/c1-18-9-13-27-21(17-25-22(27)15-18)20(19-7-3-2-4-8-19)16-23(28)24-10-14-26-11-5-6-12-26/h2-4,7-9,13,15,17,20H,5-6,10-12,14,16H2,1H3,(H,24,28)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.512 g/mol | logS: -3.2569 | SlogP: 2.0876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0901233 | Sterimol/B1: 2.62137 | Sterimol/B2: 2.93399 | Sterimol/B3: 6.00526 | |||
| Sterimol/B4: 7.97769 | Sterimol/L: 19.8977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.179 | Positive charged surface: 483.203 | Negative charged surface: 200.975 | Volume: 393.375 | |||
| Hydrophobic surface: 601.799 | Hydrophilic surface: 82.38 | |||||
| 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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