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PUBCHEM-ZINC05959395

 MMsINC code: MMs03461425
Type: Neutral
Formula: C22H19N3O2
SMILES:   O(C)C=1C=CC2=NC(=NNC(=C2C=1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H19N3O2/c1-26-17-10-8-15(9-11-17)21-19-14-18(27-2)12-13-20(19)23-22(25-24-21)16-6-4-3-5-7-16/h3-14,24H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.7589  SlogP: 3.9124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318375  Sterimol/B1: 2.44863  Sterimol/B2: 2.78579  Sterimol/B3: 4.33821
  Sterimol/B4: 8.04563  Sterimol/L: 18.476 
 
 Surface and Volume Properties
  Accessible surface: 613.057  Positive charged surface: 405.617  Negative charged surface: 207.44  Volume: 346.625
  Hydrophobic surface: 539.212  Hydrophilic surface: 73.845
 
 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: no related molecules available.