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


ASINEX-ZINC01907640

 MMsINC code: MMs00259787
Type: Neutral
Formula: C19H20N4O3
SMILES:   OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1ncccn1)cccc2
InChI:   InChI=1/C19H20N4O3/c1-2-3-6-12-23-14-9-5-4-8-13(14)16(24)15(18(23)26)17(25)22-19-20-10-7-11-21-19/h4-5,7-11,24H,2-3,6,12H2,1H3,(H,20,21,22,25)

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)=49.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -4.85332  SlogP: 2.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464564  Sterimol/B1: 2.30431  Sterimol/B2: 3.26967  Sterimol/B3: 3.56516
  Sterimol/B4: 9.9524  Sterimol/L: 17.9256 
 
 Surface and Volume Properties
  Accessible surface: 620.249  Positive charged surface: 420.148  Negative charged surface: 200.101  Volume: 332.75
  Hydrophobic surface: 465.089  Hydrophilic surface: 155.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.