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


ENAMINE-ZINC03412835

 MMsINC code: MMs01426924
Type: Neutral
Formula: C24H16N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1n[nH]c(c1-c1nc2c(cc1)cccc2)-c1ccccc
1
InChI:   InChI=1/C24H16N4O2/c29-28(30)19-13-10-18(11-14-19)24-22(23(26-27-24)17-7-2-1-3-8-17)21-15-12-16-6-4-5-9-20(16)25-21/h1-15H,(H,26,27)

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)=120.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.418 g/mol  logS: -8.38523  SlogP: 5.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879902  Sterimol/B1: 3.16473  Sterimol/B2: 3.73662  Sterimol/B3: 5.24915
  Sterimol/B4: 7.52434  Sterimol/L: 16.7623 
 
 Surface and Volume Properties
  Accessible surface: 621.549  Positive charged surface: 309.331  Negative charged surface: 308.946  Volume: 365.25
  Hydrophobic surface: 475.876  Hydrophilic surface: 145.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.