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PUBCHEM-ZINC00562617

MMsINC code: MMs02704016

Type: Neutral
Formula: C20H15N3O2
SMILES:   o1c(ccc1\C=N\NC(=O)c1ccc(cc1)C)-c1ccccc1C#N
InChI:   InChI=1/C20H15N3O2/c1-14-6-8-15(9-7-14)20(24)23-22-13-17-10-11-19(25-17)18-5-3-2-4-16(18)12-21/h2-11,13H,1H3,(H,23,24)/b22-13+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -6.50975  SlogP: 3.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190021  Sterimol/B1: 3.17261  Sterimol/B2: 4.13064  Sterimol/B3: 4.39572
  Sterimol/B4: 5.58433  Sterimol/L: 19.6487 
 
 Surface and Volume Properties
  Accessible surface: 620.195  Positive charged surface: 334.415  Negative charged surface: 285.78  Volume: 321.375
  Hydrophobic surface: 471.942  Hydrophilic surface: 148.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.