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


ASINEX-ZINC04388903

 MMsINC code: MMs00332434
Type: Neutral
Formula: C22H26N6O
SMILES:   O=C(NC1CCN(CC1)Cc1nnnn1Cc1ccccc1)c1ccccc1C
InChI:   InChI=1/C22H26N6O/c1-17-7-5-6-10-20(17)22(29)23-19-11-13-27(14-12-19)16-21-24-25-26-28(21)15-18-8-3-2-4-9-18/h2-10,19H,11-16H2,1H3,(H,23,29)

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)=82.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.491 g/mol  logS: -3.66741  SlogP: 2.95702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895792  Sterimol/B1: 2.98334  Sterimol/B2: 3.2378  Sterimol/B3: 5.42431
  Sterimol/B4: 7.55404  Sterimol/L: 16.8651 
 
 Surface and Volume Properties
  Accessible surface: 642.197  Positive charged surface: 384.564  Negative charged surface: 224.423  Volume: 385.75
  Hydrophobic surface: 563.951  Hydrophilic surface: 78.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00332435
ASINEX-ZINC04388903