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| SMILES: | ClCC([NH+](Cc1cc(Nc2ncnc3[nH]cnc23)ccc1OCC)CCCl)C |
| InChI: | InChI=1/C19H24Cl2N6O/c1-3-28-16-5-4-15(8-14(16)10-27(7-6-20)13(2)9-21)26-19-17-18(23-11-22-17)24-12-25-19/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3,(H2,22,23,24,25,26)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.3911 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.356 g/mol | logS: -5.48594 | SlogP: 3.0126 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0678496 | Sterimol/B1: 2.51174 | Sterimol/B2: 3.48644 | Sterimol/B3: 4.80488 | |||
| Sterimol/B4: 8.80391 | Sterimol/L: 18.8445 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.504 | Positive charged surface: 443.944 | Negative charged surface: 222.56 | Volume: 394.625 | |||
| Hydrophobic surface: 386.33 | Hydrophilic surface: 280.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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