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


PUBCHEM-ZINC04265214

 MMsINC code: MMs03109613
Type: Neutral
Formula: C26H22N4O3
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(ncnc2NCCc2c3cc(OC)ccc3[nH]c2)cc1
InChI:   InChI=1/C26H22N4O3/c1-31-19-4-6-22-20(12-19)18(13-28-22)8-9-27-26-21-10-16(2-5-23(21)29-14-30-26)17-3-7-24-25(11-17)33-15-32-24/h2-7,10-14,28H,8-9,15H2,1H3,(H,27,29,30)

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)=113.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.487 g/mol  logS: -6.79327  SlogP: 5.16997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874401  Sterimol/B1: 2.54981  Sterimol/B2: 3.67263  Sterimol/B3: 8.14011
  Sterimol/B4: 8.48449  Sterimol/L: 20.427 
 
 Surface and Volume Properties
  Accessible surface: 742.685  Positive charged surface: 486.711  Negative charged surface: 234.199  Volume: 413.125
  Hydrophobic surface: 545.872  Hydrophilic surface: 196.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.