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CHEMBLOCK-ZINC04002583

 MMsINC code: MMs00541333
Type: Neutral
Formula: C22H18ClN2+
SMILES:   Clc1ccccc1Cn1c2c([nH+]c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C22H17ClN2/c23-19-11-5-4-10-18(19)16-25-21-13-7-6-12-20(21)24-22(25)15-14-17-8-2-1-3-9-17/h1-15H,16H2/p+1/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.853 g/mol  logS: -6.25549  SlogP: 5.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790118  Sterimol/B1: 3.59351  Sterimol/B2: 3.70906  Sterimol/B3: 4.19856
  Sterimol/B4: 7.38381  Sterimol/L: 16.1435 
 
 Surface and Volume Properties
  Accessible surface: 579.243  Positive charged surface: 317.559  Negative charged surface: 261.685  Volume: 346.25
  Hydrophobic surface: 538.625  Hydrophilic surface: 40.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00541334
CHEMBLOCK-ZINC04002583