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


ASINEX-ZINC00638256

 MMsINC code: MMs00144447
Type: Neutral
Formula: C23H25N5O5
SMILES:   O(CC(O)Cn1c2c(nc1Nc1cc(ccc1)C)N(C)C(=O)NC2=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H25N5O5/c1-14-5-4-6-15(11-14)24-22-25-20-19(21(30)26-23(31)27(20)2)28(22)12-16(29)13-33-18-9-7-17(32-3)8-10-18/h4-11,16,29H,12-13H2,1-3H3,(H,24,25)(H,26,30,31)/t16-/m1/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)=57.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.483 g/mol  logS: -5.18286  SlogP: 2.94962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458512  Sterimol/B1: 2.16845  Sterimol/B2: 3.66306  Sterimol/B3: 3.87386
  Sterimol/B4: 12.6468  Sterimol/L: 19.3691 
 
 Surface and Volume Properties
  Accessible surface: 747.848  Positive charged surface: 512.087  Negative charged surface: 235.76  Volume: 417.25
  Hydrophobic surface: 566.181  Hydrophilic surface: 181.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.