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


ASINEX-ZINC05016902

 MMsINC code: MMs00436377
Type: Neutral
Formula: C20H23N7O2
SMILES:   O(c1nnc(OCc2ccccc2)cc1)c1nc(nc(n1)N(C)C)N1CCCC1
InChI:   InChI=1/C20H23N7O2/c1-26(2)18-21-19(27-12-6-7-13-27)23-20(22-18)29-17-11-10-16(24-25-17)28-14-15-8-4-3-5-9-15/h3-5,8-11H,6-7,12-14H2,1-2H3

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)=73.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.451 g/mol  logS: -5.62081  SlogP: 2.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031493  Sterimol/B1: 2.35713  Sterimol/B2: 3.1897  Sterimol/B3: 4.19421
  Sterimol/B4: 9.34633  Sterimol/L: 20.9781 
 
 Surface and Volume Properties
  Accessible surface: 695.729  Positive charged surface: 512.487  Negative charged surface: 183.241  Volume: 375.5
  Hydrophobic surface: 597.751  Hydrophilic surface: 97.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.