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


ASINEX-ZINC04540782

 MMsINC code: MMs00350775
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(C(C)C)c1ccc2c(cccc2)c1C(c1c([nH]nc1O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C22H24N4O3/c1-11(2)29-16-10-9-14-7-5-6-8-15(14)19(16)20(17-12(3)23-25-21(17)27)18-13(4)24-26-22(18)28/h5-11,20H,1-4H3,(H2,23,25,27)(H2,24,26,28)

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)=136.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.81043  SlogP: 4.28144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425005  Sterimol/B1: 2.55042  Sterimol/B2: 5.52763  Sterimol/B3: 6.11997
  Sterimol/B4: 8.07309  Sterimol/L: 13.235 
 
 Surface and Volume Properties
  Accessible surface: 574.775  Positive charged surface: 351.397  Negative charged surface: 217.374  Volume: 370
  Hydrophobic surface: 381.61  Hydrophilic surface: 193.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00350776
ASINEX-ZINC04540782


MMs00350777
ASINEX-ZINC04540782