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


PUBCHEM-ZINC03636343

 MMsINC code: MMs03029955
Type: Ionized
Formula: C13H20FN2O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCN(CC1)C)CO
InChI:   InChI=1/C13H19FN2O/c1-15-6-8-16(9-7-15)13(10-17)11-2-4-12(14)5-3-11/h2-5,13,17H,6-10H2,1H3/p+1/t13-/m0/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)=69.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.314 g/mol  logS: -1.37111  SlogP: -0.2151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155105  Sterimol/B1: 2.73906  Sterimol/B2: 3.53305  Sterimol/B3: 4.10234
  Sterimol/B4: 5.99644  Sterimol/L: 13.568 
 
 Surface and Volume Properties
  Accessible surface: 457.972  Positive charged surface: 359.208  Negative charged surface: 98.7634  Volume: 242.25
  Hydrophobic surface: 406.353  Hydrophilic surface: 51.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03029954
PUBCHEM-ZINC03636343