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


ASINEX-ZINC04875250

 MMsINC code: MMs00392136
Type: Neutral
Formula: C18H26N6O
SMILES:   O=C(N)C1CCN(CC1)C(CC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C18H26N6O/c1-2-16(23-11-9-15(10-12-23)17(19)25)18-20-21-22-24(18)13-8-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H2,19,25)/t16-/m1/s1

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)=53.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -1.87851  SlogP: 1.92607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152856  Sterimol/B1: 2.39373  Sterimol/B2: 2.52668  Sterimol/B3: 7.26575
  Sterimol/B4: 7.46986  Sterimol/L: 16.9915 
 
 Surface and Volume Properties
  Accessible surface: 597.288  Positive charged surface: 364.285  Negative charged surface: 199.502  Volume: 338.875
  Hydrophobic surface: 444.751  Hydrophilic surface: 152.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00392137
ASINEX-ZINC04875250