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


ASINEX-ZINC00784870

 MMsINC code: MMs00163407
Type: Neutral
Formula: C21H32N6+2
SMILES:   [NH+]1(CCN(CC1)c1nc(N2CC[NH+](CC2)C)c2c(n1)cccc2)CC(C)=C
InChI:   InChI=1/C21H30N6/c1-17(2)16-25-10-14-27(15-11-25)21-22-19-7-5-4-6-18(19)20(23-21)26-12-8-24(3)9-13-26/h4-7H,1,8-16H2,2-3H3/p+2

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)=104.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.529 g/mol  logS: -3.4601  SlogP: -0.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485714  Sterimol/B1: 2.46258  Sterimol/B2: 4.70803  Sterimol/B3: 5.0292
  Sterimol/B4: 7.12704  Sterimol/L: 18.4821 
 
 Surface and Volume Properties
  Accessible surface: 672.478  Positive charged surface: 546.041  Negative charged surface: 121.854  Volume: 389.25
  Hydrophobic surface: 527.346  Hydrophilic surface: 145.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00163408
ASINEX-ZINC00784870