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PUBCHEM-ZINC05522786

 MMsINC code: MMs03296564
Type: Neutral
Formula: C22H17N3O2
SMILES:   Oc1ccccc1\C=N\N=C\1/c2c(N(Cc3ccccc3)C/1=O)cccc2
InChI:   InChI=1/C22H17N3O2/c26-20-13-7-4-10-17(20)14-23-24-21-18-11-5-6-12-19(18)25(22(21)27)15-16-8-2-1-3-9-16/h1-14,26H,15H2/b23-14+,24-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.44259  SlogP: 4.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531691  Sterimol/B1: 2.2552  Sterimol/B2: 2.56845  Sterimol/B3: 5.21987
  Sterimol/B4: 9.92755  Sterimol/L: 16.5119 
 
 Surface and Volume Properties
  Accessible surface: 609.247  Positive charged surface: 362.21  Negative charged surface: 247.036  Volume: 345.375
  Hydrophobic surface: 519.682  Hydrophilic surface: 89.565
 
 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.