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


NCID-ZINC01695921

 MMsINC code: MMs02326756
Type: Neutral
Formula: C23H22N6O2
SMILES:   O=C(NCCCCCNC(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
InChI:   InChI=1/C23H22N6O2/c30-22(20-14-26-16-8-2-4-10-18(16)28-20)24-12-6-1-7-13-25-23(31)21-15-27-17-9-3-5-11-19(17)29-21/h2-5,8-11,14-15H,1,6-7,12-13H2,(H,24,30)(H,25,31)

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)=121.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.469 g/mol  logS: -2.98103  SlogP: 2.9031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00364135  Sterimol/B1: 2.37498  Sterimol/B2: 2.37586  Sterimol/B3: 3.15842
  Sterimol/B4: 7.45332  Sterimol/L: 24.0054 
 
 Surface and Volume Properties
  Accessible surface: 742.266  Positive charged surface: 490.853  Negative charged surface: 251.412  Volume: 396.75
  Hydrophobic surface: 563.536  Hydrophilic surface: 178.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.