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PUBCHEM-ZINC05790435

 MMsINC code: MMs03386698
Type: Neutral
Formula: C22H17N3O2
SMILES:   O1c2c(C=C(\C=C(/C#N)\c3nc(O)c4cc(ccc4n3)C)C1C)cccc2
InChI:   InChI=1/C22H17N3O2/c1-13-7-8-19-18(9-13)22(26)25-21(24-19)17(12-23)11-16-10-15-5-3-4-6-20(15)27-14(16)2/h3-11,14H,1-2H3,(H,24,25,26)/b17-11-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -6.06555  SlogP: 4.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101134  Sterimol/B1: 3.15531  Sterimol/B2: 4.03095  Sterimol/B3: 4.41742
  Sterimol/B4: 9.59535  Sterimol/L: 14.8052 
 
 Surface and Volume Properties
  Accessible surface: 595.812  Positive charged surface: 353.054  Negative charged surface: 237.679  Volume: 342.125
  Hydrophobic surface: 441.367  Hydrophilic surface: 154.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.