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


KEYORGANICS-ZINC04037669

 MMsINC code: MMs02117763
Type: Ionized
Formula: C14H19N2O+
SMILES:   OCC[NH2+]C1CCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C14H18N2O/c17-9-8-15-13-7-3-5-11-10-4-1-2-6-12(10)16-14(11)13/h1-2,4,6,13,15-17H,3,5,7-9H2/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)=25.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -1.92868  SlogP: 1.19647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900203  Sterimol/B1: 3.19608  Sterimol/B2: 3.92472  Sterimol/B3: 4.06413
  Sterimol/B4: 5.74758  Sterimol/L: 14.0037 
 
 Surface and Volume Properties
  Accessible surface: 467.311  Positive charged surface: 347.243  Negative charged surface: 114.452  Volume: 240.375
  Hydrophobic surface: 382.314  Hydrophilic surface: 84.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02117762
KEYORGANICS-ZINC04037669