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PUBCHEM-ZINC05789176

 MMsINC code: MMs03385567
Type: Neutral
Formula: C20H20N2O3
SMILES:   O1C(=NC(/C(=N\Cc2ccc(OC)cc2)/CC)C1=O)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/h4-12,18H,3,13H2,1-2H3/b21-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -5.17127  SlogP: 3.6848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952654  Sterimol/B1: 2.2821  Sterimol/B2: 2.29536  Sterimol/B3: 6.5303
  Sterimol/B4: 8.10911  Sterimol/L: 17.4205 
 
 Surface and Volume Properties
  Accessible surface: 614.811  Positive charged surface: 388.564  Negative charged surface: 226.248  Volume: 334.125
  Hydrophobic surface: 509.772  Hydrophilic surface: 105.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03385568
PUBCHEM-ZINC05789176