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


ASINEX-ZINC04875330

 MMsINC code: MMs00392177
Type: Tautomer
Formula: C24H32N6
SMILES:   n1nnn(CCc2ccccc2)c1C(N1CCN(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H32N6/c1-20(2)23(24-25-26-27-30(24)14-13-21-9-5-3-6-10-21)29-17-15-28(16-18-29)19-22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3/t23-/m0/s1

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)=116.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.562 g/mol  logS: -3.30749  SlogP: 4.05897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132623  Sterimol/B1: 2.37454  Sterimol/B2: 4.6183  Sterimol/B3: 5.2118
  Sterimol/B4: 9.38651  Sterimol/L: 16.795 
 
 Surface and Volume Properties
  Accessible surface: 693.063  Positive charged surface: 427.334  Negative charged surface: 234.171  Volume: 418.375
  Hydrophobic surface: 623.355  Hydrophilic surface: 69.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:


MMs00392176
ASINEX-ZINC04875330