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


PUBCHEM-ZINC06246017

 MMsINC code: MMs03635717
Type: Neutral
Formula: C16H21FN2
SMILES:   Fc1ccccc1-n1cccc1CN(CCCC)C
InChI:   InChI=1/C16H21FN2/c1-3-4-11-18(2)13-14-8-7-12-19(14)16-10-6-5-9-15(16)17/h5-10,12H,3-4,11,13H2,1-2H3

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)=57.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.356 g/mol  logS: -2.90952  SlogP: 4.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956694  Sterimol/B1: 2.41476  Sterimol/B2: 3.84742  Sterimol/B3: 5.25596
  Sterimol/B4: 6.00764  Sterimol/L: 13.4464 
 
 Surface and Volume Properties
  Accessible surface: 501.988  Positive charged surface: 344.745  Negative charged surface: 157.243  Volume: 276.875
  Hydrophobic surface: 454.493  Hydrophilic surface: 47.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03635718
PUBCHEM-ZINC06246017