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


ASINEX-ZINC01373916

 MMsINC code: MMs00250801
Type: Neutral
Formula: C23H24N6O4
SMILES:   O1CCOc2c1cc1C=C(CN(Cc3nnnn3Cc3ccccc3)CCO)C(=O)Nc1c2
InChI:   InChI=1/C23H24N6O4/c30-7-6-28(15-22-25-26-27-29(22)13-16-4-2-1-3-5-16)14-18-10-17-11-20-21(33-9-8-32-20)12-19(17)24-23(18)31/h1-5,10-12,30H,6-9,13-15H2,(H,24,31)

Download   format file 
Drug Similarity  |  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)=116.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.483 g/mol  logS: -3.38194  SlogP: 1.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141253  Sterimol/B1: 2.48141  Sterimol/B2: 3.67792  Sterimol/B3: 4.81665
  Sterimol/B4: 11.7932  Sterimol/L: 16.0128 
 
 Surface and Volume Properties
  Accessible surface: 676.592  Positive charged surface: 443.852  Negative charged surface: 198.886  Volume: 406.625
  Hydrophobic surface: 530.969  Hydrophilic surface: 145.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00250802
ASINEX-ZINC01373916