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PUBCHEM-ZINC00515848

 MMsINC code: MMs02698479
Type: Neutral
Formula: C21H17ClN2O
SMILES:   Clc1ccccc1/C(=C/c1cc(n(c1C)-c1ccc(O)cc1)C)/C#N
InChI:   InChI=1/C21H17ClN2O/c1-14-11-16(12-17(13-23)20-5-3-4-6-21(20)22)15(2)24(14)18-7-9-19(25)10-8-18/h3-12,25H,1-2H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.833 g/mol  logS: -5.17933  SlogP: 5.51732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655477  Sterimol/B1: 2.22406  Sterimol/B2: 4.00977  Sterimol/B3: 4.34044
  Sterimol/B4: 6.8317  Sterimol/L: 18.2369 
 
 Surface and Volume Properties
  Accessible surface: 608.292  Positive charged surface: 308.091  Negative charged surface: 300.201  Volume: 339.25
  Hydrophobic surface: 495.179  Hydrophilic surface: 113.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.