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


ASINEX-ZINC04968387

 MMsINC code: MMs00417353
Type: Tautomer
Formula: C23H29FN6+2
SMILES:   Fc1cc(ccc1)C([NH+]1CC2[NH+](CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-20-9-4-8-19(16-20)22(29-15-14-28-12-5-10-21(28)17-29)23-25-26-27-30(23)13-11-18-6-2-1-3-7-18/h1-4,6-9,16,21-22H,5,10-15,17H2/p+2/t21-,22-/m1/s1

Download   format file 
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)=117.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.525 g/mol  logS: -3.37532  SlogP: 0.45197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219399  Sterimol/B1: 2.33344  Sterimol/B2: 2.5201  Sterimol/B3: 8.0927
  Sterimol/B4: 8.95762  Sterimol/L: 16.2616 
 
 Surface and Volume Properties
  Accessible surface: 668.956  Positive charged surface: 425.076  Negative charged surface: 211.338  Volume: 407
  Hydrophobic surface: 601.039  Hydrophilic surface: 67.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00417352
ASINEX-ZINC04968387