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


COMGENEX-ZINC05097317

 MMsINC code: MMs01175076
Type: Neutral
Formula: C22H22ClFN4O
SMILES:   Clc1cc(-n2nc(cc2C(=O)N2CCN(CC2)CC)-c2ccc(F)cc2)ccc1
InChI:   InChI=1/C22H22ClFN4O/c1-2-26-10-12-27(13-11-26)22(29)21-15-20(16-6-8-18(24)9-7-16)25-28(21)19-5-3-4-17(23)14-19/h3-9,14-15H,2,10-13H2,1H3

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)=120.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.896 g/mol  logS: -5.53024  SlogP: 4.1095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958318  Sterimol/B1: 3.19595  Sterimol/B2: 4.59009  Sterimol/B3: 4.78879
  Sterimol/B4: 10.485  Sterimol/L: 15.6 
 
 Surface and Volume Properties
  Accessible surface: 673.433  Positive charged surface: 394.133  Negative charged surface: 279.3  Volume: 382.375
  Hydrophobic surface: 617.429  Hydrophilic surface: 56.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01175077
COMGENEX-ZINC05097317