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


CHEMBRIDGE-ZINC04808624

 MMsINC code: MMs00787938
Type: Neutral
Formula: C21H21NO2
SMILES:   O=C1CC(CC(=O)C1\C=N\Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H21NO2/c1-15-7-9-17(10-8-15)18-11-20(23)19(21(24)12-18)14-22-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13H2,1H3/b22-14+/t18-,19+

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)=63.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -3.99547  SlogP: 4.16422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653224  Sterimol/B1: 2.55949  Sterimol/B2: 3.40739  Sterimol/B3: 4.7857
  Sterimol/B4: 7.662  Sterimol/L: 18.277 
 
 Surface and Volume Properties
  Accessible surface: 608.386  Positive charged surface: 341.733  Negative charged surface: 266.653  Volume: 326.625
  Hydrophobic surface: 500.815  Hydrophilic surface: 107.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00787939
CHEMBRIDGE-ZINC04808624