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


ENAMINE-ZINC03188528

 MMsINC code: MMs01300280
Type: Neutral
Formula: C22H18N2O
SMILES:   OCc1cn(nc1-c1c2c3c(CCc3ccc2)cc1)-c1ccccc1
InChI:   InChI=1/C22H18N2O/c25-14-17-13-24(18-6-2-1-3-7-18)23-22(17)20-12-11-16-10-9-15-5-4-8-19(20)21(15)16/h1-8,11-13,25H,9-10,14H2

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)=120.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -6.42867  SlogP: 4.54974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756934  Sterimol/B1: 2.37901  Sterimol/B2: 2.38445  Sterimol/B3: 3.4295
  Sterimol/B4: 8.50366  Sterimol/L: 15.8984 
 
 Surface and Volume Properties
  Accessible surface: 567.259  Positive charged surface: 312.887  Negative charged surface: 244.025  Volume: 323.625
  Hydrophobic surface: 484.739  Hydrophilic surface: 82.52
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.