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PUBCHEM-ZINC05688992

 MMsINC code: MMs03349341
Type: Neutral
Formula: C18H14Cl2N2
SMILES:   Clc1ccccc1-c1c2c(nc3c1cc(Cl)cc3)CCNC2
InChI:   InChI=1/C18H14Cl2N2/c19-11-5-6-16-13(9-11)18(12-3-1-2-4-15(12)20)14-10-21-8-7-17(14)22-16/h1-6,9,21H,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.23 g/mol  logS: -5.94567  SlogP: 5.12067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136919  Sterimol/B1: 2.45225  Sterimol/B2: 2.83968  Sterimol/B3: 5.92872
  Sterimol/B4: 8.73438  Sterimol/L: 12.0644 
 
 Surface and Volume Properties
  Accessible surface: 528.634  Positive charged surface: 279.238  Negative charged surface: 246.671  Volume: 295.125
  Hydrophobic surface: 472.884  Hydrophilic surface: 55.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03349342
PUBCHEM-ZINC05688992