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


AURORAFEINCHEMIE-ZINC01556646

 MMsINC code: MMs00448537
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)CC
InChI:   InChI=1/C12H18N2/c1-2-13-8-10-14(11-9-13)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/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)=73.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.66184  SlogP: 0.4114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069268  Sterimol/B1: 3.26944  Sterimol/B2: 3.36087  Sterimol/B3: 3.39241
  Sterimol/B4: 4.25587  Sterimol/L: 14.3226 
 
 Surface and Volume Properties
  Accessible surface: 426.298  Positive charged surface: 322.379  Negative charged surface: 103.919  Volume: 217.125
  Hydrophobic surface: 369.715  Hydrophilic surface: 56.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs00448538
AURORAFEINCHEMIE-ZINC01556646