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PUBCHEM-ZINC00688137

 MMsINC code: MMs02727847
Type: Neutral
Formula: C23H18ClN3O2
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1-c1cc(OC)c(OC)cc1)cc(cc2)C#N
InChI:   InChI=1/C23H18ClN3O2/c1-28-21-10-6-17(12-22(21)29-2)23-26-19-11-16(13-25)5-9-20(19)27(23)14-15-3-7-18(24)8-4-15/h3-12H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.869 g/mol  logS: -7.33813  SlogP: 5.56028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199867  Sterimol/B1: 2.4031  Sterimol/B2: 4.96572  Sterimol/B3: 6.84553
  Sterimol/B4: 7.18838  Sterimol/L: 17.3336 
 
 Surface and Volume Properties
  Accessible surface: 656.929  Positive charged surface: 381.983  Negative charged surface: 274.947  Volume: 377.5
  Hydrophobic surface: 531.346  Hydrophilic surface: 125.583
 
 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.