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


NCID-ZINC01578207

 MMsINC code: MMs02236311
Type: Neutral
Formula: C25H17NO
SMILES:   Oc1ccccc1\C=N\c1cc2c(c3c(c4c(cc3)cccc4)cc2)cc1
InChI:   InChI=1/C25H17NO/c27-25-8-4-2-6-19(25)16-26-20-11-14-22-18(15-20)10-13-23-21-7-3-1-5-17(21)9-12-24(22)23/h1-16,27H/b26-16+

Download   format file 
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)=120.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.417 g/mol  logS: -8.58131  SlogP: 6.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116708  Sterimol/B1: 2.7826  Sterimol/B2: 3.15585  Sterimol/B3: 4.40051
  Sterimol/B4: 4.61842  Sterimol/L: 20.6526 
 
 Surface and Volume Properties
  Accessible surface: 617.929  Positive charged surface: 308.614  Negative charged surface: 276.102  Volume: 346.5
  Hydrophobic surface: 567.142  Hydrophilic surface: 50.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.