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| SMILES: | ClCC[NH+](Cc1cc(Nc2ncnc3[nH]cnc23)ccc1OCC)CCCl |
| InChI: | InChI=1/C18H22Cl2N6O/c1-2-27-15-4-3-14(9-13(15)10-26(7-5-19)8-6-20)25-18-16-17(22-11-21-16)23-12-24-18/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,25)/p+1 |
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Potential Energy Epot(MMFF94)=64.1238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.329 g/mol | logS: -5.15873 | SlogP: 2.6241 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0605028 | Sterimol/B1: 2.4997 | Sterimol/B2: 3.34479 | Sterimol/B3: 5.48959 | |||
| Sterimol/B4: 10.5303 | Sterimol/L: 16.3307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.543 | Positive charged surface: 435.148 | Negative charged surface: 234.396 | Volume: 376.25 | |||
| Hydrophobic surface: 369.882 | Hydrophilic surface: 299.661 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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