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PUBCHEM-ZINC06407979

 MMsINC code: MMs03711597
Type: Neutral
Formula: C25H20ClN3O2
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C25H20ClN3O2/c1-16-3-9-21-22(11-16)29-25(28-21)19(14-27)12-18-6-10-23(24(13-18)30-2)31-15-17-4-7-20(26)8-5-17/h3-13H,15H2,1-2H3,(H,28,29)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.907 g/mol  logS: -7.34751  SlogP: 6.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240251  Sterimol/B1: 3.13233  Sterimol/B2: 3.38974  Sterimol/B3: 3.83962
  Sterimol/B4: 7.2905  Sterimol/L: 24.506 
 
 Surface and Volume Properties
  Accessible surface: 750.637  Positive charged surface: 416.177  Negative charged surface: 334.46  Volume: 406.625
  Hydrophobic surface: 642.948  Hydrophilic surface: 107.689
 
 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.