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


ASINEX-ZINC05017375

 MMsINC code: MMs00436528
Type: Neutral
Formula: C17H26N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(N(CC)CC)c2c(n1)cccc2)C
InChI:   InChI=1/C17H25N5/c1-4-21(5-2)16-14-8-6-7-9-15(14)18-17(19-16)22-12-10-20(3)11-13-22/h6-9H,4-5,10-13H2,1-3H3/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)=61.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.43 g/mol  logS: -3.579  SlogP: 0.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141239  Sterimol/B1: 2.23708  Sterimol/B2: 3.05992  Sterimol/B3: 6.65325
  Sterimol/B4: 8.18107  Sterimol/L: 14.2345 
 
 Surface and Volume Properties
  Accessible surface: 575.409  Positive charged surface: 466.856  Negative charged surface: 106.202  Volume: 320.75
  Hydrophobic surface: 445.968  Hydrophilic surface: 129.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00436529
ASINEX-ZINC05017375