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


PUBCHEM-ZINC05612627

 MMsINC code: MMs03324178
Type: Neutral
Formula: C12H15FN2
SMILES:   Fc1cc(c2[nH]c(C)c(c2c1)CCN)C
InChI:   InChI=1/C12H15FN2/c1-7-5-9(13)6-11-10(3-4-14)8(2)15-12(7)11/h5-6,15H,3-4,14H2,1-2H3

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)=26.2428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.264 g/mol  logS: -2.17001  SlogP: 2.42501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603003  Sterimol/B1: 2.38601  Sterimol/B2: 3.11813  Sterimol/B3: 3.93638
  Sterimol/B4: 6.09187  Sterimol/L: 12.3343 
 
 Surface and Volume Properties
  Accessible surface: 425.735  Positive charged surface: 272.663  Negative charged surface: 148.197  Volume: 208
  Hydrophobic surface: 336.202  Hydrophilic surface: 89.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03324179
PUBCHEM-ZINC05612627