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


ASINEX-ZINC04217958

 MMsINC code: MMs00318916
Type: Neutral
Formula: C20H22N8O2
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC(=O)NC1CCCCC1)c1nccnc1
InChI:   InChI=1/C20H22N8O2/c29-18(23-14-6-2-1-3-7-14)13-28-26-19(25-27-28)15-8-4-5-9-16(15)24-20(30)17-12-21-10-11-22-17/h4-5,8-12,14H,1-3,6-7,13H2,(H,23,29)(H,24,30)

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)=110.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.45 g/mol  logS: -3.16547  SlogP: 2.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419322  Sterimol/B1: 2.52998  Sterimol/B2: 3.79281  Sterimol/B3: 4.1147
  Sterimol/B4: 11.004  Sterimol/L: 19.0045 
 
 Surface and Volume Properties
  Accessible surface: 693.463  Positive charged surface: 498.8  Negative charged surface: 194.663  Volume: 374.375
  Hydrophobic surface: 542.199  Hydrophilic surface: 151.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.