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


SIAL-ZINC05318653

 MMsINC code: MMs03929670
Type: Neutral
Formula: C23H20N4O3
SMILES:   O(CCOC)c1ccc(cc1OC)-c1[nH]c2c(n1)cc1nc3c(nc1c2)cccc3
InChI:   InChI=1/C23H20N4O3/c1-28-9-10-30-21-8-7-14(11-22(21)29-2)23-26-19-12-17-18(13-20(19)27-23)25-16-6-4-3-5-15(16)24-17/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)

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)=132.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.84832  SlogP: 4.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00656339  Sterimol/B1: 2.4333  Sterimol/B2: 3.60278  Sterimol/B3: 3.98153
  Sterimol/B4: 6.04854  Sterimol/L: 23.2473 
 
 Surface and Volume Properties
  Accessible surface: 713.368  Positive charged surface: 498.493  Negative charged surface: 214.875  Volume: 376
  Hydrophobic surface: 603.544  Hydrophilic surface: 109.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.