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PUBCHEM-ZINC06360623

 MMsINC code: MMs03686328
Type: Neutral
Formula: C19H18N2O3
SMILES:   o1c(nc(/C(=N/Cc2ccc(OC)cc2)/C)c1O)-c1ccccc1
InChI:   InChI=1/C19H18N2O3/c1-13(20-12-14-8-10-16(23-2)11-9-14)17-19(22)24-18(21-17)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.21262  SlogP: 4.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110171  Sterimol/B1: 2.33758  Sterimol/B2: 2.40135  Sterimol/B3: 5.24074
  Sterimol/B4: 9.6275  Sterimol/L: 14.2679 
 
 Surface and Volume Properties
  Accessible surface: 590.172  Positive charged surface: 372.119  Negative charged surface: 218.053  Volume: 317.25
  Hydrophobic surface: 482.85  Hydrophilic surface: 107.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03686329
PUBCHEM-ZINC06360623