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


CHEMBRIDGE-ZINC04342265

 MMsINC code: MMs00768554
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(Cc1ccccc1C)c1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H23N3O2/c1-3-30-25-15-19(12-13-24(25)31-17-20-9-5-4-8-18(20)2)14-21(16-27)26-28-22-10-6-7-11-23(22)29-26/h4-15H,3,17H2,1-2H3,(H,28,29)/b21-14+

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)=118.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94043  SlogP: 6.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152228  Sterimol/B1: 2.42044  Sterimol/B2: 3.38444  Sterimol/B3: 3.43435
  Sterimol/B4: 10.6083  Sterimol/L: 22.15 
 
 Surface and Volume Properties
  Accessible surface: 740.116  Positive charged surface: 434.469  Negative charged surface: 305.647  Volume: 408.5
  Hydrophobic surface: 619.4  Hydrophilic surface: 120.716
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.