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ASINEX-ZINC04953409

 MMsINC code: MMs00412252
Type: Neutral
Formula: C20H20N2O2
SMILES:   OC(=O)c1cc(\N=C\C=C\2/N(c3c(cccc3)C/2(C)C)C)ccc1
InChI:   InChI=1/C20H20N2O2/c1-20(2)16-9-4-5-10-17(16)22(3)18(20)11-12-21-15-8-6-7-14(13-15)19(23)24/h4-13H,1-3H3,(H,23,24)/b18-11-,21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.39165  SlogP: 4.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442882  Sterimol/B1: 2.29513  Sterimol/B2: 2.61395  Sterimol/B3: 4.89833
  Sterimol/B4: 6.67329  Sterimol/L: 18.26 
 
 Surface and Volume Properties
  Accessible surface: 581.048  Positive charged surface: 353.78  Negative charged surface: 227.269  Volume: 321.875
  Hydrophobic surface: 430.744  Hydrophilic surface: 150.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00412253
ASINEX-ZINC04953409