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ASINEX-ZINC03017206

 MMsINC code: MMs00283643
Type: Neutral
Formula: C21H17Cl2N2+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2c(n1Cc1ccc(Cl)cc1)cc(cc2)C
InChI:   InChI=1/C21H16Cl2N2/c1-14-2-11-19-20(12-14)25(13-15-3-7-17(22)8-4-15)21(24-19)16-5-9-18(23)10-6-16/h2-12H,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.287 g/mol  logS: -8.07026  SlogP: 6.05232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143345  Sterimol/B1: 3.19315  Sterimol/B2: 4.27143  Sterimol/B3: 5.2421
  Sterimol/B4: 5.64431  Sterimol/L: 15.6822 
 
 Surface and Volume Properties
  Accessible surface: 602.024  Positive charged surface: 301.965  Negative charged surface: 300.059  Volume: 346.125
  Hydrophobic surface: 556.757  Hydrophilic surface: 45.267
 
 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


MMs00283644
ASINEX-ZINC03017206