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PUBCHEM-ZINC06196144

 MMsINC code: MMs03600551
Type: Neutral
Formula: C25H20ClN3O2
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H20ClN3O2/c1-2-30-24-14-18(9-12-23(24)31-16-17-7-10-20(26)11-8-17)13-19(15-27)25-28-21-5-3-4-6-22(21)29-25/h3-14H,2,16H2,1H3,(H,28,29)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.907 g/mol  logS: -7.2008  SlogP: 6.52458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123109  Sterimol/B1: 2.29409  Sterimol/B2: 2.44471  Sterimol/B3: 5.93339
  Sterimol/B4: 10.9758  Sterimol/L: 18.4277 
 
 Surface and Volume Properties
  Accessible surface: 725.718  Positive charged surface: 393.655  Negative charged surface: 332.063  Volume: 405.125
  Hydrophobic surface: 592.497  Hydrophilic surface: 133.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.