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


ENAMINE-ZINC06647972

 MMsINC code: MMs01689729
Type: Neutral
Formula: C22H22ClFN4O
SMILES:   Clc1cccc(F)c1CN1CCNC(=O)C1c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C22H22ClFN4O/c1-14-20(15(2)28(26-14)16-7-4-3-5-8-16)21-22(29)25-11-12-27(21)13-17-18(23)9-6-10-19(17)24/h3-10,21H,11-13H2,1-2H3,(H,25,29)/t21-/m1/s1

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)=135.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.896 g/mol  logS: -5.1556  SlogP: 4.31664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12673  Sterimol/B1: 2.47188  Sterimol/B2: 5.40724  Sterimol/B3: 5.59816
  Sterimol/B4: 6.24  Sterimol/L: 16.5606 
 
 Surface and Volume Properties
  Accessible surface: 613.648  Positive charged surface: 343.728  Negative charged surface: 269.921  Volume: 378.625
  Hydrophobic surface: 534.65  Hydrophilic surface: 78.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.