logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06469712

 MMsINC code: MMs03751229
Type: Neutral
Formula: C26H21N3O2
SMILES:   O(c1cc(ccc1)-c1c(-c2ccccc2OC)c(nc(N)c1C#N)C)c1ccccc1
InChI:   InChI=1/C26H21N3O2/c1-17-24(21-13-6-7-14-23(21)30-2)25(22(16-27)26(28)29-17)18-9-8-12-20(15-18)31-19-10-4-3-5-11-19/h3-15H,1-2H3,(H2,28,29)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=127.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.50905  SlogP: 5.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174606  Sterimol/B1: 4.92505  Sterimol/B2: 5.08695  Sterimol/B3: 5.46661
  Sterimol/B4: 7.05783  Sterimol/L: 16.2994 
 
 Surface and Volume Properties
  Accessible surface: 670.472  Positive charged surface: 428.883  Negative charged surface: 240.184  Volume: 400.625
  Hydrophobic surface: 539.18  Hydrophilic surface: 131.292
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.