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ASINEX-ZINC03139859

MMsINC code: MMs00286670

Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1ccccc1\C=C\C=N\NC(=O)COc1cccc(C)c1C
InChI:   InChI=1/C19H19ClN2O2/c1-14-7-5-11-18(15(14)2)24-13-19(23)22-21-12-6-9-16-8-3-4-10-17(16)20/h3-12H,13H2,1-2H3,(H,22,23)/b9-6+,21-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -5.48947  SlogP: 4.15104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031362  Sterimol/B1: 2.38265  Sterimol/B2: 2.51267  Sterimol/B3: 3.26513
  Sterimol/B4: 5.85288  Sterimol/L: 21.5859 
 
 Surface and Volume Properties
  Accessible surface: 642.19  Positive charged surface: 342.963  Negative charged surface: 299.227  Volume: 331.625
  Hydrophobic surface: 549.085  Hydrophilic surface: 93.105
 
 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.