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


ASINEX-ZINC00924210

 MMsINC code: MMs00222733
Type: Neutral
Formula: C23H19N5O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)-c1nn(nn1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C23H19N5O2/c1-29-22-13-20(11-12-21(22)30-16-19-5-3-2-4-6-19)23-25-27-28(26-23)15-18-9-7-17(14-24)8-10-18/h2-13H,15-16H2,1H3

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)=123.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.438 g/mol  logS: -5.90262  SlogP: 4.38048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587279  Sterimol/B1: 2.11247  Sterimol/B2: 3.35809  Sterimol/B3: 5.65355
  Sterimol/B4: 8.89319  Sterimol/L: 21.1338 
 
 Surface and Volume Properties
  Accessible surface: 724.447  Positive charged surface: 424.093  Negative charged surface: 300.354  Volume: 382.5
  Hydrophobic surface: 558.704  Hydrophilic surface: 165.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.