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


ASINEX-ZINC04847805

 MMsINC code: MMs00377987
Type: Ionized
Formula: C23H28N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H27N5O/c29-21-12-10-18(11-13-21)22(27-15-14-17-6-4-5-7-19(17)16-27)23-24-25-26-28(23)20-8-2-1-3-9-20/h4-7,10-13,20,22,29H,1-3,8-9,14-16H2/p+1/t22-/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)=47.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -3.73721  SlogP: 3.07187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985972  Sterimol/B1: 3.29728  Sterimol/B2: 3.97619  Sterimol/B3: 5.2052
  Sterimol/B4: 8.32776  Sterimol/L: 16.8487 
 
 Surface and Volume Properties
  Accessible surface: 649.059  Positive charged surface: 417.431  Negative charged surface: 198.803  Volume: 391.625
  Hydrophobic surface: 564.608  Hydrophilic surface: 84.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00377986
ASINEX-ZINC04847805