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


ENAMINE-ZINC03885951

 MMsINC code: MMs01527602
Type: Neutral
Formula: C22H19NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccccc1)C
InChI:   InChI=1/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)/b16-13+/t14-/m1/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)=94.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -5.44884  SlogP: 5.05587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045891  Sterimol/B1: 2.22086  Sterimol/B2: 2.75154  Sterimol/B3: 3.62971
  Sterimol/B4: 9.13456  Sterimol/L: 16.2071 
 
 Surface and Volume Properties
  Accessible surface: 571.322  Positive charged surface: 328.191  Negative charged surface: 237.871  Volume: 326.25
  Hydrophobic surface: 450.268  Hydrophilic surface: 121.054
 
 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


MMs01527603
ENAMINE-ZINC03885951