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


PUBCHEM-ZINC06586642

 MMsINC code: MMs03809968
Type: Ionized
Formula: C25H24NO2-
SMILES:   O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C25H25NO2/c1-15(2)18-10-8-17(9-11-18)14-19-12-16(3)13-21-23(25(27)28)20-6-4-5-7-22(20)26-24(19)21/h4-11,14-16H,12-13H2,1-3H3,(H,27,28)/p-1/b19-14+/t16-/m0/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)=82.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -7.21365  SlogP: 4.84457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398439  Sterimol/B1: 2.18512  Sterimol/B2: 3.36057  Sterimol/B3: 4.01987
  Sterimol/B4: 9.93378  Sterimol/L: 18.3074 
 
 Surface and Volume Properties
  Accessible surface: 656.795  Positive charged surface: 394.833  Negative charged surface: 256.536  Volume: 379
  Hydrophobic surface: 511.969  Hydrophilic surface: 144.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03809967
PUBCHEM-ZINC06586642