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


NCID-ZINC01754732

 MMsINC code: MMs02364028
Type: Ionized
Formula: C15H16NO+
SMILES:   OCC[NH2+]C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C15H15NO/c17-10-9-16-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2/p+1

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)=47.7539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.299 g/mol  logS: -3.44723  SlogP: 1.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101594  Sterimol/B1: 3.09103  Sterimol/B2: 3.50177  Sterimol/B3: 3.67843
  Sterimol/B4: 7.83364  Sterimol/L: 12.356 
 
 Surface and Volume Properties
  Accessible surface: 449.193  Positive charged surface: 290.764  Negative charged surface: 147.993  Volume: 236.25
  Hydrophobic surface: 386.836  Hydrophilic surface: 62.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02364027
NCID-ZINC01754732