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


ASINEX-ZINC00281727

 MMsINC code: MMs00107447
Type: Neutral
Formula: C16H21N2+
SMILES:   [NH2+]1C2CCCc3c2n(CC1)c1c3cc(cc1)CC
InChI:   InChI=1/C16H20N2/c1-2-11-6-7-15-13(10-11)12-4-3-5-14-16(12)18(15)9-8-17-14/h6-7,10,14,17H,2-5,8-9H2,1H3/p+1/t14-/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)=30.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.358 g/mol  logS: -3.16321  SlogP: 2.51994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057882  Sterimol/B1: 2.06098  Sterimol/B2: 3.72717  Sterimol/B3: 4.72738
  Sterimol/B4: 5.09837  Sterimol/L: 13.5942 
 
 Surface and Volume Properties
  Accessible surface: 479.89  Positive charged surface: 374.135  Negative charged surface: 100.152  Volume: 259.25
  Hydrophobic surface: 410.874  Hydrophilic surface: 69.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs00107448
ASINEX-ZINC00281727