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


IBS-ZINC05164330

 MMsINC code: MMs01926716
Type: Neutral
Formula: C26H19N3O2
SMILES:   o1cccc1CN1C=NC=2Oc3c(ccc4c3cccc4)C(C=2C1=N)c1ccccc1
InChI:   InChI=1/C26H19N3O2/c27-25-23-22(18-8-2-1-3-9-18)21-13-12-17-7-4-5-11-20(17)24(21)31-26(23)28-16-29(25)15-19-10-6-14-30-19/h1-14,16,22,27H,15H2/b27-25+/t22-/m0/s1

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)=85.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -8.41061  SlogP: 5.95647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1538  Sterimol/B1: 2.46948  Sterimol/B2: 3.23017  Sterimol/B3: 5.44256
  Sterimol/B4: 10.2144  Sterimol/L: 16.1547 
 
 Surface and Volume Properties
  Accessible surface: 660.049  Positive charged surface: 356.569  Negative charged surface: 291.238  Volume: 386.25
  Hydrophobic surface: 573.818  Hydrophilic surface: 86.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.