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CHEMBRIDGE-ZINC04067469

MMsINC code: MMs00761185

Type: Neutral
Formula: C20H19N3O
SMILES:   O(CCCC)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H19N3O/c1-2-3-12-24-17-10-8-15(9-11-17)13-16(14-21)20-22-18-6-4-5-7-19(18)23-20/h4-11,13H,2-3,12H2,1H3,(H,22,23)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.392 g/mol  logS: -5.36522  SlogP: 4.80598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337585  Sterimol/B1: 2.93578  Sterimol/B2: 3.74121  Sterimol/B3: 4.91735
  Sterimol/B4: 6.76666  Sterimol/L: 17.0304 
 
 Surface and Volume Properties
  Accessible surface: 599.933  Positive charged surface: 374.124  Negative charged surface: 225.809  Volume: 321
  Hydrophobic surface: 473.22  Hydrophilic surface: 126.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.