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PUBCHEM-ZINC06026923

 MMsINC code: MMs03501841
Type: Neutral
Formula: C22H20N4O2
SMILES:   O=C(N)Cn1cc(c2c1cccc2)\C=C(/C(=O)Nc1ccccc1CC)\C#N
InChI:   InChI=1/C22H20N4O2/c1-2-15-7-3-5-9-19(15)25-22(28)16(12-23)11-17-13-26(14-21(24)27)20-10-6-4-8-18(17)20/h3-11,13H,2,14H2,1H3,(H2,24,27)(H,25,28)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.38581  SlogP: 3.50105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211068  Sterimol/B1: 2.76278  Sterimol/B2: 2.90452  Sterimol/B3: 3.47067
  Sterimol/B4: 8.48754  Sterimol/L: 17.6081 
 
 Surface and Volume Properties
  Accessible surface: 649.995  Positive charged surface: 363.324  Negative charged surface: 281.363  Volume: 360.5
  Hydrophobic surface: 448.149  Hydrophilic surface: 201.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.