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


CHEMDIV-ZINC02938030

 MMsINC code: MMs00894180
Type: Neutral
Formula: C23H18ClN3O2
SMILES:   Clc1ccc(nc1)NC(=O)C=1c2c(cccc2)C(=O)N(C=1)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H18ClN3O2/c1-14-7-9-17(11-15(14)2)27-13-20(18-5-3-4-6-19(18)23(27)29)22(28)26-21-10-8-16(24)12-25-21/h3-13H,1-2H3,(H,25,26,28)

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)=140.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.869 g/mol  logS: -6.38512  SlogP: 4.99184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579827  Sterimol/B1: 3.30832  Sterimol/B2: 4.56432  Sterimol/B3: 4.71547
  Sterimol/B4: 9.55571  Sterimol/L: 17.594 
 
 Surface and Volume Properties
  Accessible surface: 662.139  Positive charged surface: 348.069  Negative charged surface: 314.07  Volume: 372
  Hydrophobic surface: 576.816  Hydrophilic surface: 85.323
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.