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


PUBCHEM-ZINC04367029

 MMsINC code: MMs03116857
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NCc1cccnc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H19ClN4O2/c1-30-18-10-8-17(9-11-18)28-22(23(29)26-15-16-5-4-12-25-14-16)13-21(27-28)19-6-2-3-7-20(19)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)=106.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.884 g/mol  logS: -5.52745  SlogP: 4.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047894  Sterimol/B1: 2.31967  Sterimol/B2: 3.48319  Sterimol/B3: 3.75354
  Sterimol/B4: 12.4356  Sterimol/L: 17.9916 
 
 Surface and Volume Properties
  Accessible surface: 697.885  Positive charged surface: 423.953  Negative charged surface: 273.932  Volume: 388
  Hydrophobic surface: 621.005  Hydrophilic surface: 76.88
 
 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.