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


ASINEX-ZINC04386063

 MMsINC code: MMs00330745
Type: Neutral
Formula: C17H20N3+
SMILES:   [nH+]1c2c(n(CC)c1CN(C)c1ccccc1)cccc2
InChI:   InChI=1/C17H19N3/c1-3-20-16-12-8-7-11-15(16)18-17(20)13-19(2)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3/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)=62.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -3.52854  SlogP: 3.6445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249291  Sterimol/B1: 2.47104  Sterimol/B2: 3.27205  Sterimol/B3: 6.03003
  Sterimol/B4: 8.00225  Sterimol/L: 13.5736 
 
 Surface and Volume Properties
  Accessible surface: 518.951  Positive charged surface: 351.654  Negative charged surface: 167.296  Volume: 287
  Hydrophobic surface: 459.834  Hydrophilic surface: 59.117
 
 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


MMs00330746
ASINEX-ZINC04386063