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


ASINEX-ZINC04855848

 MMsINC code: MMs00384647
Type: Neutral
Formula: C22H27FN6O
SMILES:   Fc1ccccc1N1CCN(CC1)C(c1ccccc1OC)c1nnnn1C(C)C
InChI:   InChI=1/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-4-7-11-20(17)30-3)28-14-12-27(13-15-28)19-10-6-5-9-18(19)23/h4-11,16,21H,12-15H2,1-3H3/t21-/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)=167.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -3.57101  SlogP: 3.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102227  Sterimol/B1: 2.06364  Sterimol/B2: 3.64144  Sterimol/B3: 5.26182
  Sterimol/B4: 10.2399  Sterimol/L: 16.7287 
 
 Surface and Volume Properties
  Accessible surface: 649.352  Positive charged surface: 401.329  Negative charged surface: 215.07  Volume: 393.5
  Hydrophobic surface: 576.102  Hydrophilic surface: 73.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00384648
ASINEX-ZINC04855848