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


COMGENEX-ZINC06663910

 MMsINC code: MMs01177052
Type: Neutral
Formula: C19H17ClFN3O
SMILES:   Clc1cc(F)ccc1CN(Cc1c[nH]nc1-c1ccccc1)C(=O)C
InChI:   InChI=1/C19H17ClFN3O/c1-13(25)24(11-15-7-8-17(21)9-18(15)20)12-16-10-22-23-19(16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,22,23)

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)=73.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.816 g/mol  logS: -5.06077  SlogP: 4.9507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165036  Sterimol/B1: 2.32151  Sterimol/B2: 2.89525  Sterimol/B3: 5.79691
  Sterimol/B4: 7.52504  Sterimol/L: 14.6683 
 
 Surface and Volume Properties
  Accessible surface: 566.531  Positive charged surface: 290.46  Negative charged surface: 276.071  Volume: 326.625
  Hydrophobic surface: 456.574  Hydrophilic surface: 109.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.