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


ASINEX-ZINC04862020

 MMsINC code: MMs00388726
Type: Neutral
Formula: C22H27FN6O2
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C(=O)c1occc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-7-9-17(23)10-8-16)27-11-13-28(14-12-27)21(30)18-6-5-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3/t19-/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)=142.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.496 g/mol  logS: -3.91391  SlogP: 3.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135941  Sterimol/B1: 2.19514  Sterimol/B2: 2.32638  Sterimol/B3: 6.24574
  Sterimol/B4: 10.1537  Sterimol/L: 17.0038 
 
 Surface and Volume Properties
  Accessible surface: 660.734  Positive charged surface: 368.382  Negative charged surface: 258.709  Volume: 397.5
  Hydrophobic surface: 554.885  Hydrophilic surface: 105.849
 
 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


MMs00388727
ASINEX-ZINC04862020