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OTAVA-ZINC06143333

 MMsINC code: MMs02605666
Type: Neutral
Formula: C25H20ClN3O2
SMILES:   Clc1ccccc1COc1ccc(cc1OC)\C=C(\C#N)/c1nc2c(n1C)cccc2
InChI:   InChI=1/C25H20ClN3O2/c1-29-22-10-6-5-9-21(22)28-25(29)19(15-27)13-17-11-12-23(24(14-17)30-2)31-16-18-7-3-4-8-20(18)26/h3-14H,16H2,1-2H3/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.907 g/mol  logS: -6.7676  SlogP: 6.50408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178135  Sterimol/B1: 2.22204  Sterimol/B2: 3.21111  Sterimol/B3: 4.21245
  Sterimol/B4: 8.62581  Sterimol/L: 22.182 
 
 Surface and Volume Properties
  Accessible surface: 717.215  Positive charged surface: 411.462  Negative charged surface: 305.753  Volume: 404.875
  Hydrophobic surface: 645.58  Hydrophilic surface: 71.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.