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PUBCHEM-ZINC06196143

 MMsINC code: MMs03600550
Type: Neutral
Formula: C26H22ClN3O2
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C26H22ClN3O2/c1-3-31-25-14-19(7-11-24(25)32-16-18-5-8-21(27)9-6-18)13-20(15-28)26-29-22-10-4-17(2)12-23(22)30-26/h4-14H,3,16H2,1-2H3,(H,29,30)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.934 g/mol  logS: -7.67472  SlogP: 6.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119754  Sterimol/B1: 2.2497  Sterimol/B2: 2.45924  Sterimol/B3: 6.23491
  Sterimol/B4: 10.4424  Sterimol/L: 17.3326 
 
 Surface and Volume Properties
  Accessible surface: 752.349  Positive charged surface: 417.7  Negative charged surface: 334.649  Volume: 422.75
  Hydrophobic surface: 618.362  Hydrophilic surface: 133.987
 
 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.