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CHEMBRIDGE-ZINC00942582

 MMsINC code: MMs00646484
Type: Neutral
Formula: C22H17ClN2O2
SMILES:   Clc1ccccc1COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C22H17ClN2O2/c23-20-9-5-4-8-16(20)14-27-17-10-11-18(21(26)12-17)22-19(13-24-25-22)15-6-2-1-3-7-15/h1-13,26H,14H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.843 g/mol  logS: -6.8331  SlogP: 5.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543836  Sterimol/B1: 2.50707  Sterimol/B2: 3.15489  Sterimol/B3: 4.71089
  Sterimol/B4: 8.93384  Sterimol/L: 17.5314 
 
 Surface and Volume Properties
  Accessible surface: 622.724  Positive charged surface: 329.597  Negative charged surface: 293.127  Volume: 351
  Hydrophobic surface: 497.259  Hydrophilic surface: 125.465
 
 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.