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


PUBCHEM-ZINC03685929

 MMsINC code: MMs03041310
Type: Neutral
Formula: C22H27FN2
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN
InChI:   InChI=1/C22H27FN2/c1-2-3-6-16-8-13-21-20(15-16)19(7-4-5-14-24)22(25-21)17-9-11-18(23)12-10-17/h8-13,15,25H,2-7,14,24H2,1H3

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)=46.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.47 g/mol  logS: -6.51445  SlogP: 5.59794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693842  Sterimol/B1: 2.68794  Sterimol/B2: 4.42548  Sterimol/B3: 6.02949
  Sterimol/B4: 7.00147  Sterimol/L: 17.9287 
 
 Surface and Volume Properties
  Accessible surface: 659.006  Positive charged surface: 443.218  Negative charged surface: 211.262  Volume: 359.5
  Hydrophobic surface: 546.213  Hydrophilic surface: 112.793
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03041311
PUBCHEM-ZINC03685929