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


ASINEX-ZINC04910350

 MMsINC code: MMs00403483
Type: Neutral
Formula: C22H32N6O
SMILES:   O=C(NC1CCN(CC1)Cc1nnnn1CCc1ccccc1)C1CCCCC1
InChI:   InChI=1/C22H32N6O/c29-22(19-9-5-2-6-10-19)23-20-12-14-27(15-13-20)17-21-24-25-26-28(21)16-11-18-7-3-1-4-8-18/h1,3-4,7-8,19-20H,2,5-6,9-17H2,(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)=41.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -3.34158  SlogP: 3.10947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663129  Sterimol/B1: 2.46624  Sterimol/B2: 3.86892  Sterimol/B3: 4.54314
  Sterimol/B4: 8.72995  Sterimol/L: 19.8806 
 
 Surface and Volume Properties
  Accessible surface: 709.612  Positive charged surface: 477.63  Negative charged surface: 198.207  Volume: 402.25
  Hydrophobic surface: 629.923  Hydrophilic surface: 79.689
 
 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


MMs00403484
ASINEX-ZINC04910350