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


ASINEX-ZINC04966852

 MMsINC code: MMs00415662
Type: Neutral
Formula: C24H23FN4
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C3C(CCC3)=C2NCCc2cc(ccc2)C)c1
InChI:   InChI=1/C24H23FN4/c1-16-4-2-5-17(14-16)12-13-26-24-20-6-3-7-21(20)27-23-15-22(28-29(23)24)18-8-10-19(25)11-9-18/h2,4-5,8-11,14-15,26H,3,6-7,12-13H2,1H3

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)=116.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.474 g/mol  logS: -6.14243  SlogP: 5.26849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753208  Sterimol/B1: 2.31572  Sterimol/B2: 2.64236  Sterimol/B3: 6.08352
  Sterimol/B4: 10.4724  Sterimol/L: 15.6411 
 
 Surface and Volume Properties
  Accessible surface: 672.14  Positive charged surface: 400.596  Negative charged surface: 271.544  Volume: 380.375
  Hydrophobic surface: 627.582  Hydrophilic surface: 44.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.