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CHEMBLOCK-ZINC02996118

 MMsINC code: MMs00534817
Type: Neutral
Formula: C22H19Cl2N4+
SMILES:   Clc1cc(Cl)ccc1-c1[nH+]c2c([nH]1)cc(\N=C\c1ccc(N(C)C)cc1)cc2
InChI:   InChI=1/C22H18Cl2N4/c1-28(2)17-7-3-14(4-8-17)13-25-16-6-10-20-21(12-16)27-22(26-20)18-9-5-15(23)11-19(18)24/h3-13H,1-2H3,(H,26,27)/p+1/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.328 g/mol  logS: -7.78658  SlogP: 5.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299206  Sterimol/B1: 2.47723  Sterimol/B2: 4.43105  Sterimol/B3: 4.65624
  Sterimol/B4: 4.72781  Sterimol/L: 23.2605 
 
 Surface and Volume Properties
  Accessible surface: 701.957  Positive charged surface: 410.848  Negative charged surface: 291.109  Volume: 384.25
  Hydrophobic surface: 630.399  Hydrophilic surface: 71.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00534818
CHEMBLOCK-ZINC02996118