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


CHEMBRIDGE-ZINC01226844

 MMsINC code: MMs00690820
Type: Neutral
Formula: C26H22N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccccc1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/b27-17+/t18-/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)=125.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -7.06679  SlogP: 5.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622206  Sterimol/B1: 2.15209  Sterimol/B2: 3.41983  Sterimol/B3: 5.99719
  Sterimol/B4: 8.1833  Sterimol/L: 19.7103 
 
 Surface and Volume Properties
  Accessible surface: 682.179  Positive charged surface: 393.956  Negative charged surface: 279.042  Volume: 392.375
  Hydrophobic surface: 604.969  Hydrophilic surface: 77.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.