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


COMGENEX-ZINC04573032

 MMsINC code: MMs01148036
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCc1ncccc1)-c1cc(OC)ccc1
InChI:   InChI=1/C23H19ClN4O2/c1-30-18-9-6-7-16(13-18)20-14-22(23(29)26-15-17-8-4-5-12-25-17)28(27-20)21-11-3-2-10-19(21)24/h2-14H,15H2,1H3,(H,26,29)

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)=106.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.884 g/mol  logS: -5.68037  SlogP: 4.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383565  Sterimol/B1: 3.5082  Sterimol/B2: 3.68347  Sterimol/B3: 4.1152
  Sterimol/B4: 6.62238  Sterimol/L: 19.0679 
 
 Surface and Volume Properties
  Accessible surface: 657.861  Positive charged surface: 394.547  Negative charged surface: 263.314  Volume: 388
  Hydrophobic surface: 579.501  Hydrophilic surface: 78.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.