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IBS-ZINC05460693

 MMsINC code: MMs01950634
Type: Neutral
Formula: C22H18Cl2N3+
SMILES:   Clc1cc(Cl)ccc1C1n2c3c([nH+]c2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H17Cl2N3/c23-15-10-11-16(17(24)12-15)21-13-19(14-6-2-1-3-7-14)26-22-25-18-8-4-5-9-20(18)27(21)22/h1-12,19,21H,13H2,(H,25,26)/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.313 g/mol  logS: -7.42739  SlogP: 6.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131011  Sterimol/B1: 3.79317  Sterimol/B2: 5.10453  Sterimol/B3: 6.0658
  Sterimol/B4: 6.80723  Sterimol/L: 15.4379 
 
 Surface and Volume Properties
  Accessible surface: 629.167  Positive charged surface: 315.839  Negative charged surface: 313.328  Volume: 364.875
  Hydrophobic surface: 566.772  Hydrophilic surface: 62.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01950635
IBS-ZINC05460693