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


CHEMDIV-ZINC05028616

 MMsINC code: MMs00980099
Type: Neutral
Formula: C24H19N3O
SMILES:   O(C)c1ccccc1CN1C=C2C(=NN=C2c2ccccc2)c2c1cccc2
InChI:   InChI=1/C24H19N3O/c1-28-22-14-8-5-11-18(22)15-27-16-20-23(17-9-3-2-4-10-17)25-26-24(20)19-12-6-7-13-21(19)27/h2-14,16H,15H2,1H3

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)=168.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -6.41603  SlogP: 5.0727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745234  Sterimol/B1: 2.49592  Sterimol/B2: 3.06879  Sterimol/B3: 4.09808
  Sterimol/B4: 9.41822  Sterimol/L: 14.9175 
 
 Surface and Volume Properties
  Accessible surface: 584.81  Positive charged surface: 338.041  Negative charged surface: 246.77  Volume: 358.75
  Hydrophobic surface: 519.19  Hydrophilic surface: 65.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.