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ENAMINE-ZINC03297978

 MMsINC code: MMs01356992
Type: Neutral
Formula: C22H17N3O2
SMILES:   O1C\C(=C/c2cn(nc2-c2ccccc2)CCC#N)\C(=O)c2c1cccc2
InChI:   InChI=1/C22H17N3O2/c23-11-6-12-25-14-17(21(24-25)16-7-2-1-3-8-16)13-18-15-27-20-10-5-4-9-19(20)22(18)26/h1-5,7-10,13-14H,6,12,15H2/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.15684  SlogP: 4.38888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0501688  Sterimol/B1: 2.4871  Sterimol/B2: 2.93297  Sterimol/B3: 3.5383
  Sterimol/B4: 12.3066  Sterimol/L: 15.6554 
 
 Surface and Volume Properties
  Accessible surface: 627.971  Positive charged surface: 351.877  Negative charged surface: 276.094  Volume: 344
  Hydrophobic surface: 468.246  Hydrophilic surface: 159.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.