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


ASINEX-ZINC00866972

 MMsINC code: MMs00200017
Type: Neutral
Formula: C21H24ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)N1CCCCCC1)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C21H24ClF3N4O2/c1-31-14-8-6-13(7-9-14)15-12-16(21(23,24)25)29-19(26-15)17(22)18(27-29)20(30)28-10-4-2-3-5-11-28/h6-9,15-16,26H,2-5,10-12H2,1H3/t15-,16-/m1/s1

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)=169.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.896 g/mol  logS: -4.9578  SlogP: 5.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150358  Sterimol/B1: 2.26423  Sterimol/B2: 2.77098  Sterimol/B3: 6.88475
  Sterimol/B4: 9.10077  Sterimol/L: 14.9547 
 
 Surface and Volume Properties
  Accessible surface: 635.901  Positive charged surface: 395.568  Negative charged surface: 240.333  Volume: 389.5
  Hydrophobic surface: 498.014  Hydrophilic surface: 137.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.