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


PUBCHEM-ZINC03745893

 MMsINC code: MMs03068080
Type: Ionized
Formula: C23H20NO2-
SMILES:   O=C([O-])Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C(C)C
InChI:   InChI=1/C23H21NO2/c1-14(2)16-10-11-21-19(12-16)20(13-22(25)26)23(24-21)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,14,24H,13H2,1-2H3,(H,25,26)/p-1

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)=75.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.418 g/mol  logS: -7.74352  SlogP: 4.40387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735643  Sterimol/B1: 2.82415  Sterimol/B2: 3.75674  Sterimol/B3: 4.70607
  Sterimol/B4: 7.10366  Sterimol/L: 16.7084 
 
 Surface and Volume Properties
  Accessible surface: 605.971  Positive charged surface: 334.966  Negative charged surface: 257.317  Volume: 344
  Hydrophobic surface: 478.534  Hydrophilic surface: 127.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs03068079
PUBCHEM-ZINC03745893