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


ASINEX-ZINC04611087

 MMsINC code: MMs00355838
Type: Neutral
Formula: C25H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC1=Nc2c(cccc2)C(=O)N1c1ccccc1
InChI:   InChI=1/C25H18N4O2/c30-23-15-14-17-8-4-5-11-19(17)21(23)16-26-28-25-27-22-13-7-6-12-20(22)24(31)29(25)18-9-2-1-3-10-18/h1-16,30H,(H,27,28)/b26-16+

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)=138.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.445 g/mol  logS: -7.27361  SlogP: 4.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295193  Sterimol/B1: 2.55615  Sterimol/B2: 3.61236  Sterimol/B3: 3.65959
  Sterimol/B4: 11.4312  Sterimol/L: 17.3792 
 
 Surface and Volume Properties
  Accessible surface: 668.266  Positive charged surface: 375.039  Negative charged surface: 283.276  Volume: 384.625
  Hydrophobic surface: 571.858  Hydrophilic surface: 96.408
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.