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PUBCHEM-ZINC02945697

 MMsINC code: MMs02964365
Type: Neutral
Formula: C22H18N2O4
SMILES:   O1C(=N\C(=C\c2ccccc2OCC)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C22H18N2O4/c1-3-26-18-12-8-7-11-16(18)13-17-22(25)27-21(23-17)19-14(2)28-24-20(19)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -6.78952  SlogP: 4.39322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886197  Sterimol/B1: 2.48512  Sterimol/B2: 4.52118  Sterimol/B3: 5.73461
  Sterimol/B4: 7.43158  Sterimol/L: 16.3486 
 
 Surface and Volume Properties
  Accessible surface: 652.858  Positive charged surface: 360.423  Negative charged surface: 292.435  Volume: 354
  Hydrophobic surface: 543.67  Hydrophilic surface: 109.188
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.