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PUBCHEM-ZINC05511158

 MMsINC code: MMs03292106
Type: Neutral
Formula: C23H20N2O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C23H20N2O3/c1-28-23(27)21(12-16-13-24-20-9-5-4-8-18(16)20)25-14-19-17-7-3-2-6-15(17)10-11-22(19)26/h2-11,13-14,21,24,26H,12H2,1H3/b25-14+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -5.52913  SlogP: 4.22987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260439  Sterimol/B1: 2.39378  Sterimol/B2: 4.77099  Sterimol/B3: 4.97586
  Sterimol/B4: 9.32104  Sterimol/L: 15.2136 
 
 Surface and Volume Properties
  Accessible surface: 612.607  Positive charged surface: 387.336  Negative charged surface: 215.272  Volume: 361.25
  Hydrophobic surface: 506.451  Hydrophilic surface: 106.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.