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ENAMINE-ZINC05695778

 MMsINC code: MMs01634851
Type: Neutral
Formula: C26H19N3O2
SMILES:   O1c2c(cc(cc2)C)/C(/C=C1c1ccc(OC)cc1)=C(/C#N)\c1[nH]c2c(n1)cc
cc2
InChI:   InChI=1/C26H19N3O2/c1-16-7-12-24-20(13-16)19(14-25(31-24)17-8-10-18(30-2)11-9-17)21(15-27)26-28-22-5-3-4-6-23(22)29-26/h3-14H,1-2H3,(H,28,29)/b21-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -7.66323  SlogP: 5.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017382  Sterimol/B1: 2.68161  Sterimol/B2: 3.22137  Sterimol/B3: 6.08063
  Sterimol/B4: 8.95638  Sterimol/L: 17.1854 
 
 Surface and Volume Properties
  Accessible surface: 666.945  Positive charged surface: 393.46  Negative charged surface: 273.486  Volume: 391.875
  Hydrophobic surface: 578.451  Hydrophilic surface: 88.494
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.