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


ASINEX-ZINC02836058

 MMsINC code: MMs00278892
Type: Neutral
Formula: C22H33N3O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CN(CC)CC
InChI:   InChI=1/C22H33N3O/c1-5-9-14-19-17(12-6-2)22(18-13-10-11-15-20(18)23-19)24-21(26)16-25(7-3)8-4/h10-11,13,15H,5-9,12,14,16H2,1-4H3,(H,23,24,26)

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)=112.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -5.46433  SlogP: 4.81014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817295  Sterimol/B1: 2.37598  Sterimol/B2: 3.26067  Sterimol/B3: 5.10158
  Sterimol/B4: 9.75509  Sterimol/L: 17.012 
 
 Surface and Volume Properties
  Accessible surface: 654.609  Positive charged surface: 452.481  Negative charged surface: 197.968  Volume: 387.125
  Hydrophobic surface: 524.965  Hydrophilic surface: 129.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00278893
ASINEX-ZINC02836058