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PUBCHEM-ZINC02161888

 MMsINC code: MMs02877953
Type: Neutral
Formula: C22H18Cl2N2
SMILES:   Clc1cccc(C)c1\N=C\c1ccc(cc1)\C=N\c1c(cccc1Cl)C
InChI:   InChI=1/C22H18Cl2N2/c1-15-5-3-7-19(23)21(15)25-13-17-9-11-18(12-10-17)14-26-22-16(2)6-4-8-20(22)24/h3-14H,1-2H3/b25-13+,26-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.306 g/mol  logS: -7.02388  SlogP: 7.11144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379902  Sterimol/B1: 2.52305  Sterimol/B2: 2.95367  Sterimol/B3: 4.75525
  Sterimol/B4: 7.25388  Sterimol/L: 20.3691 
 
 Surface and Volume Properties
  Accessible surface: 662.39  Positive charged surface: 327.746  Negative charged surface: 334.644  Volume: 366.125
  Hydrophobic surface: 654.874  Hydrophilic surface: 7.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.