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


PUBCHEM-ZINC01702751

 MMsINC code: MMs02818844
Type: Neutral
Formula: C28H22N4O2
SMILES:   O=C(Nc1cc(nc2c1cccc2)C)c1ccc(cc1)C(=O)Nc1cc(nc2c1cccc2)C
InChI:   InChI=1/C28H22N4O2/c1-17-15-25(21-7-3-5-9-23(21)29-17)31-27(33)19-11-13-20(14-12-19)28(34)32-26-16-18(2)30-24-10-6-4-8-22(24)26/h3-16H,1-2H3,(H,29,31,33)(H,30,32,34)

Download   format file 
Drug Similarity  |  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)=148.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.51 g/mol  logS: -7.12872  SlogP: 5.90444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735914  Sterimol/B1: 2.25602  Sterimol/B2: 2.53185  Sterimol/B3: 3.27909
  Sterimol/B4: 8.54513  Sterimol/L: 20.723 
 
 Surface and Volume Properties
  Accessible surface: 748.029  Positive charged surface: 413.281  Negative charged surface: 324.593  Volume: 427.75
  Hydrophobic surface: 648.784  Hydrophilic surface: 99.245
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.