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


ENAMINE-ZINC03448526

 MMsINC code: MMs01448917
Type: Neutral
Formula: C19H17ClFN3O2
SMILES:   Clc1n(nc(C)c1C(=O)Nc1ccc(OCC)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C19H17ClFN3O2/c1-3-26-16-10-6-14(7-11-16)22-19(25)17-12(2)23-24(18(17)20)15-8-4-13(21)5-9-15/h4-11H,3H2,1-2H3,(H,22,25)

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)=102.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.815 g/mol  logS: -5.54029  SlogP: 4.62422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370359  Sterimol/B1: 2.73998  Sterimol/B2: 3.51673  Sterimol/B3: 4.27928
  Sterimol/B4: 6.69507  Sterimol/L: 19.9792 
 
 Surface and Volume Properties
  Accessible surface: 634.039  Positive charged surface: 329.684  Negative charged surface: 304.355  Volume: 336.375
  Hydrophobic surface: 554.684  Hydrophilic surface: 79.355
 
 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: no related molecules available.