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PUBCHEM-ZINC05408191

 MMsINC code: MMs03258664
Type: Neutral
Formula: C20H20N2O3
SMILES:   o1c(nc(/C(=N\Cc2ccc(OC)cc2)/CC)c1O)-c1ccccc1
InChI:   InChI=1/C20H20N2O3/c1-3-17(21-13-14-9-11-16(24-2)12-10-14)18-20(23)25-19(22-18)15-7-5-4-6-8-15/h4-12,23H,3,13H2,1-2H3/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -5.41439  SlogP: 4.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101978  Sterimol/B1: 2.18137  Sterimol/B2: 3.81574  Sterimol/B3: 4.6523
  Sterimol/B4: 7.43656  Sterimol/L: 18.7765 
 
 Surface and Volume Properties
  Accessible surface: 623.662  Positive charged surface: 408.488  Negative charged surface: 215.174  Volume: 333.375
  Hydrophobic surface: 499.105  Hydrophilic surface: 124.557
 
 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


MMs03258665
PUBCHEM-ZINC05408191