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


PUBCHEM-ZINC05073068

MMsINC code: MMs03197093

Type: Neutral
Formula: C22H28N4O
SMILES:   O=C(NCCCCCC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H28N4O/c1-4-5-6-7-13-23-22(27)21-16-19(20-12-9-14-25(20)3)24-26(21)18-11-8-10-17(2)15-18/h8-12,14-16H,4-7,13H2,1-3H3,(H,23,27)

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)=62.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -5.08761  SlogP: 4.85552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284305  Sterimol/B1: 3.36252  Sterimol/B2: 3.67141  Sterimol/B3: 7.05109
  Sterimol/B4: 7.79508  Sterimol/L: 18.8958 
 
 Surface and Volume Properties
  Accessible surface: 711.66  Positive charged surface: 477.32  Negative charged surface: 234.34  Volume: 385.75
  Hydrophobic surface: 616.911  Hydrophilic surface: 94.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.