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


ASINEX-ZINC04856756

 MMsINC code: MMs00385473
Type: Neutral
Formula: C20H21FN6O2
SMILES:   Fc1ccc(N2CCN(CC2)Cc2nnnn2Cc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C20H21FN6O2/c21-16-2-4-17(5-3-16)26-9-7-25(8-10-26)13-20-22-23-24-27(20)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2

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)=156.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.426 g/mol  logS: -2.82131  SlogP: 2.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151438  Sterimol/B1: 2.8692  Sterimol/B2: 3.66117  Sterimol/B3: 5.08024
  Sterimol/B4: 7.34045  Sterimol/L: 14.9335 
 
 Surface and Volume Properties
  Accessible surface: 583.884  Positive charged surface: 362.031  Negative charged surface: 189.071  Volume: 357
  Hydrophobic surface: 478.717  Hydrophilic surface: 105.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs00385474
ASINEX-ZINC04856756