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


COMGENEX-ZINC04417665

 MMsINC code: MMs01137469
Type: Neutral
Formula: C22H23ClFN3O
SMILES:   Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN(C)C)-c1cc(F)ccc1
InChI:   InChI=1/C22H23ClFN3O/c1-15-20(22(28)25-11-12-26(2)3)14-21(16-7-9-17(23)10-8-16)27(15)19-6-4-5-18(24)13-19/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)

Download   format file 
Drug Similarity  |  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)=102.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.897 g/mol  logS: -5.32783  SlogP: 4.53662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374513  Sterimol/B1: 1.969  Sterimol/B2: 3.4009  Sterimol/B3: 3.81639
  Sterimol/B4: 10.4467  Sterimol/L: 18.2232 
 
 Surface and Volume Properties
  Accessible surface: 674.098  Positive charged surface: 403.434  Negative charged surface: 270.665  Volume: 380.375
  Hydrophobic surface: 626.484  Hydrophilic surface: 47.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01137470
COMGENEX-ZINC04417665