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


ASINEX-ZINC04849756

 MMsINC code: MMs00380317
Type: Tautomer
Formula: C20H31FN6+2
SMILES:   Fc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H29FN6/c1-2-25-12-14-26(15-13-25)19(17-10-6-7-11-18(17)21)20-22-23-24-27(20)16-8-4-3-5-9-16/h6-7,10-11,16,19H,2-5,8-9,12-15H2,1H3/p+2/t19-/m0/s1

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)=85.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -2.79192  SlogP: 0.4011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102693  Sterimol/B1: 3.06573  Sterimol/B2: 3.24189  Sterimol/B3: 5.67986
  Sterimol/B4: 8.32339  Sterimol/L: 16.9543 
 
 Surface and Volume Properties
  Accessible surface: 631.727  Positive charged surface: 448.224  Negative charged surface: 150.207  Volume: 376.875
  Hydrophobic surface: 547.108  Hydrophilic surface: 84.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00380316
ASINEX-ZINC04849756