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IBS-ZINC05646859

 MMsINC code: MMs01957181
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1cccc(Cl)c1COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C22H16Cl2N2O2/c23-19-7-4-8-20(24)18(19)13-28-15-9-10-16(21(27)11-15)22-17(12-25-26-22)14-5-2-1-3-6-14/h1-12,27H,13H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.288 g/mol  logS: -7.56739  SlogP: 6.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651855  Sterimol/B1: 2.54815  Sterimol/B2: 3.39243  Sterimol/B3: 4.5615
  Sterimol/B4: 8.86722  Sterimol/L: 17.5211 
 
 Surface and Volume Properties
  Accessible surface: 647.035  Positive charged surface: 311.074  Negative charged surface: 335.961  Volume: 367
  Hydrophobic surface: 517.45  Hydrophilic surface: 129.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.