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PUBCHEM-ZINC04738534

MMsINC code: MMs03164252

Type: Neutral
Formula: C22H21N3O4
SMILES:   O(CC(OCC)=O)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C22H21N3O4/c1-4-28-21(26)13-29-19-8-6-15(11-20(19)27-3)10-16(12-23)22-24-17-7-5-14(2)9-18(17)25-22/h5-11H,4,13H2,1-3H3,(H,24,25)/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.5807  SlogP: 3.886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108037  Sterimol/B1: 2.91316  Sterimol/B2: 5.33281  Sterimol/B3: 5.43182
  Sterimol/B4: 8.37083  Sterimol/L: 18.1383 
 
 Surface and Volume Properties
  Accessible surface: 684.888  Positive charged surface: 451.225  Negative charged surface: 233.663  Volume: 371.25
  Hydrophobic surface: 507.04  Hydrophilic surface: 177.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.