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


NIH-ZINC02939687

 MMsINC code: MMs02525082
Type: Neutral
Formula: C18H17ClF3N3O3
SMILES:   Clc1ccc(NC(=O)CN2CCN(CC2)C(=O)c2occc2)cc1C(F)(F)F
InChI:   InChI=1/C18H17ClF3N3O3/c19-14-4-3-12(10-13(14)18(20,21)22)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)

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)=124.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.799 g/mol  logS: -5.01059  SlogP: 3.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585724  Sterimol/B1: 2.80815  Sterimol/B2: 3.44599  Sterimol/B3: 4.88447
  Sterimol/B4: 7.84676  Sterimol/L: 18.3187 
 
 Surface and Volume Properties
  Accessible surface: 636.69  Positive charged surface: 327.072  Negative charged surface: 309.619  Volume: 339.875
  Hydrophobic surface: 466.356  Hydrophilic surface: 170.334
 
 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


MMs02525083
NIH-ZINC02939687