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ASINEX-ZINC04954521

 MMsINC code: MMs00412798
Type: Neutral
Formula: C22H18N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=C\C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C22H18N2O2/c1-2-24-21(23-19-10-6-5-9-18(19)22(24)26)14-12-17-16-8-4-3-7-15(16)11-13-20(17)25/h3-14,25H,2H2,1H3/b14-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.398 g/mol  logS: -6.20232  SlogP: 4.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049937  Sterimol/B1: 2.44463  Sterimol/B2: 3.34695  Sterimol/B3: 3.42049
  Sterimol/B4: 8.89566  Sterimol/L: 16.4465 
 
 Surface and Volume Properties
  Accessible surface: 582.405  Positive charged surface: 327.865  Negative charged surface: 244.569  Volume: 335.5
  Hydrophobic surface: 496.911  Hydrophilic surface: 85.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.