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KEYORGANICS-ZINC01382709

 MMsINC code: MMs02094228
Type: Neutral
Formula: C22H17ClN2O2
SMILES:   Clc1ccccc1CN1c2c(cccc2)\C(=N/c2ccc(OC)cc2)\C1=O
InChI:   InChI=1/C22H17ClN2O2/c1-27-17-12-10-16(11-13-17)24-21-18-7-3-5-9-20(18)25(22(21)26)14-15-6-2-4-8-19(15)23/h2-13H,14H2,1H3/b24-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.843 g/mol  logS: -6.40593  SlogP: 5.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132223  Sterimol/B1: 3.00698  Sterimol/B2: 4.02682  Sterimol/B3: 5.23732
  Sterimol/B4: 6.07394  Sterimol/L: 16.2206 
 
 Surface and Volume Properties
  Accessible surface: 598.676  Positive charged surface: 346.803  Negative charged surface: 251.873  Volume: 349.25
  Hydrophobic surface: 531.266  Hydrophilic surface: 67.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.