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PUBCHEM-ZINC05221141

 MMsINC code: MMs03224996
Type: Neutral
Formula: C23H20N2O3
SMILES:   o1nc2c(cc(cc2)/C(=N/OCc2ccc(OC)cc2)/C)c1-c1ccccc1
InChI:   InChI=1/C23H20N2O3/c1-16(24-27-15-17-8-11-20(26-2)12-9-17)19-10-13-22-21(14-19)23(28-25-22)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3/b24-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -6.63119  SlogP: 5.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675429  Sterimol/B1: 2.45047  Sterimol/B2: 3.38435  Sterimol/B3: 4.80614
  Sterimol/B4: 8.28011  Sterimol/L: 19.0642 
 
 Surface and Volume Properties
  Accessible surface: 663.986  Positive charged surface: 401.84  Negative charged surface: 257.091  Volume: 364.75
  Hydrophobic surface: 587.845  Hydrophilic surface: 76.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.