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


PUBCHEM-ZINC01855648

 MMsINC code: MMs02828117
Type: Ionized
Formula: C14H20F3N2O+
SMILES:   FC(F)(F)c1cc(ccc1)CC([NH2+]CC(=O)N(C)C)C
InChI:   InChI=1/C14H19F3N2O/c1-10(18-9-13(20)19(2)3)7-11-5-4-6-12(8-11)14(15,16)17/h4-6,8,10,18H,7,9H2,1-3H3/p+1/t10-/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)=53.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.321 g/mol  logS: -2.6128  SlogP: 1.59947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156813  Sterimol/B1: 2.24325  Sterimol/B2: 4.18722  Sterimol/B3: 4.29107
  Sterimol/B4: 7.68061  Sterimol/L: 13.7966 
 
 Surface and Volume Properties
  Accessible surface: 529.649  Positive charged surface: 336.206  Negative charged surface: 193.443  Volume: 273.625
  Hydrophobic surface: 368.094  Hydrophilic surface: 161.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02828116
PUBCHEM-ZINC01855648