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IBS-ZINC05210384

 MMsINC code: MMs01931624
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C22H16Cl2N2O2/c23-19-9-6-14(10-20(19)24)13-28-16-7-8-17(21(27)11-16)22-18(12-25-26-22)15-4-2-1-3-5-15/h1-12,27H,13H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.459 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: 0.0621141  Sterimol/B1: 2.54619  Sterimol/B2: 3.64213  Sterimol/B3: 3.80307
  Sterimol/B4: 8.88912  Sterimol/L: 18.7404 
 
 Surface and Volume Properties
  Accessible surface: 656.3  Positive charged surface: 318.236  Negative charged surface: 338.064  Volume: 368.75
  Hydrophobic surface: 525.341  Hydrophilic surface: 130.959
 
 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.