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


PUBCHEM-ZINC06828420

 MMsINC code: MMs03870686
Type: Neutral
Formula: C18H22F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)C12CC3CC(C1)CC(C2)C3)C#N
InChI:   InChI=1/C18H22F2N4/c19-16(20)14-4-15(23-17-13(8-21)9-22-24(14)17)18-5-10-1-11(6-18)3-12(2-10)7-18/h9-12,14-16,23H,1-7H2/t10-,11+,12-,14-,15+,18-/m0/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)=118.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.398 g/mol  logS: -4.77002  SlogP: 4.47698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138273  Sterimol/B1: 3.63297  Sterimol/B2: 4.22242  Sterimol/B3: 5.06442
  Sterimol/B4: 6.6374  Sterimol/L: 13.5271 
 
 Surface and Volume Properties
  Accessible surface: 525.61  Positive charged surface: 354.273  Negative charged surface: 171.336  Volume: 303.125
  Hydrophobic surface: 359.709  Hydrophilic surface: 165.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.