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


PUBCHEM-ZINC06269978

 MMsINC code: MMs03650612
Type: Neutral
Formula: C22H18N4O3
SMILES:   OCC(NC(=O)c1cc2c(nc1)cccc2)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C22H18N4O3/c27-13-20(22(29)25-17-7-8-19-15(11-17)5-3-9-23-19)26-21(28)16-10-14-4-1-2-6-18(14)24-12-16/h1-12,20,27H,13H2,(H,25,29)(H,26,28)/t20-/m0/s1

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)=117.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -4.50198  SlogP: 2.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035858  Sterimol/B1: 2.85019  Sterimol/B2: 4.63899  Sterimol/B3: 5.20693
  Sterimol/B4: 5.44233  Sterimol/L: 20.4307 
 
 Surface and Volume Properties
  Accessible surface: 660.082  Positive charged surface: 403.476  Negative charged surface: 245.466  Volume: 357.75
  Hydrophobic surface: 505.606  Hydrophilic surface: 154.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.