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PUBCHEM-ZINC06504040

MMsINC code: MMs03773163

Type: Neutral
Formula: C23H17N3O2
SMILES:   o1c(ccc1C)-c1cc(nc(N)c1C#N)-c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C23H17N3O2/c1-15-7-12-22(27-15)19-13-21(26-23(25)20(19)14-24)16-8-10-18(11-9-16)28-17-5-3-2-4-6-17/h2-13H,1H3,(H2,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.408 g/mol  logS: -6.99492  SlogP: 5.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419448  Sterimol/B1: 1.99176  Sterimol/B2: 3.49669  Sterimol/B3: 3.63882
  Sterimol/B4: 10.0951  Sterimol/L: 18.1155 
 
 Surface and Volume Properties
  Accessible surface: 653.175  Positive charged surface: 358.1  Negative charged surface: 289.967  Volume: 355.625
  Hydrophobic surface: 506.212  Hydrophilic surface: 146.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.