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


ASINEX-ZINC04862363

 MMsINC code: MMs00389201
Type: Neutral
Formula: C20H23FN6O2
SMILES:   Fc1ccccc1C(N1CCN(CC1)C(=O)c1occc1)c1nnnn1C(C)C
InChI:   InChI=1/C20H23FN6O2/c1-14(2)27-19(22-23-24-27)18(15-6-3-4-7-16(15)21)25-9-11-26(12-10-25)20(28)17-8-5-13-29-17/h3-8,13-14,18H,9-12H2,1-2H3/t18-/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)=105.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.442 g/mol  logS: -3.38493  SlogP: 2.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124506  Sterimol/B1: 1.99953  Sterimol/B2: 2.52247  Sterimol/B3: 5.5816
  Sterimol/B4: 9.92366  Sterimol/L: 16.3584 
 
 Surface and Volume Properties
  Accessible surface: 626.804  Positive charged surface: 359.01  Negative charged surface: 235.537  Volume: 367.125
  Hydrophobic surface: 523.801  Hydrophilic surface: 103.003
 
 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


MMs00389202
ASINEX-ZINC04862363