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


ASINEX-ZINC01771934

 MMsINC code: MMs00256724
Type: Neutral
Formula: C14H17N2+
SMILES:   [nH+]1c2c(cc(cc2)C)c(NCC=C)cc1C
InChI:   InChI=1/C14H16N2/c1-4-7-15-14-9-11(3)16-13-6-5-10(2)8-12(13)14/h4-6,8-9H,1,7H2,2-3H3,(H,15,16)/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)=48.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.304 g/mol  logS: -3.02903  SlogP: 2.86864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037299  Sterimol/B1: 2.09812  Sterimol/B2: 2.8447  Sterimol/B3: 2.96785
  Sterimol/B4: 9.43754  Sterimol/L: 12.7916 
 
 Surface and Volume Properties
  Accessible surface: 472.771  Positive charged surface: 305.283  Negative charged surface: 162.591  Volume: 234.625
  Hydrophobic surface: 381.479  Hydrophilic surface: 91.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00256725
ASINEX-ZINC01771934