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


PUBCHEM-ZINC00693071

 MMsINC code: MMs02729462
Type: Neutral
Formula: C23H18ClN3O2
SMILES:   Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C23H18ClN3O2/c1-15-4-2-5-17(12-15)22-26-27-23(29-22)18-6-3-7-20(14-18)25-21(28)13-16-8-10-19(24)11-9-16/h2-12,14H,13H2,1H3,(H,25,28)

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)=103.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.869 g/mol  logS: -9.27724  SlogP: 5.54659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273868  Sterimol/B1: 3.20541  Sterimol/B2: 4.22588  Sterimol/B3: 4.24088
  Sterimol/B4: 9.75395  Sterimol/L: 18.2579 
 
 Surface and Volume Properties
  Accessible surface: 704.301  Positive charged surface: 360.096  Negative charged surface: 344.205  Volume: 377.5
  Hydrophobic surface: 602.711  Hydrophilic surface: 101.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.