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ASINEX-ZINC04385621

 MMsINC code: MMs00330286
Type: Neutral
Formula: C18H14ClN2+
SMILES:   Clc1ccc(cc1)\C=C\c1[nH+]c2c(n1CC#C)cccc2
InChI:   InChI=1/C18H13ClN2/c1-2-13-21-17-6-4-3-5-16(17)20-18(21)12-9-14-7-10-15(19)11-8-14/h1,3-12H,13H2/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.777 g/mol  logS: -5.40624  SlogP: 4.17881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446923  Sterimol/B1: 2.077  Sterimol/B2: 2.41207  Sterimol/B3: 4.66814
  Sterimol/B4: 8.23112  Sterimol/L: 17.3755 
 
 Surface and Volume Properties
  Accessible surface: 556.054  Positive charged surface: 265.664  Negative charged surface: 290.389  Volume: 291.125
  Hydrophobic surface: 496.309  Hydrophilic surface: 59.745
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00330287
ASINEX-ZINC04385621