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


PUBCHEM-ZINC05330924

 MMsINC code: MMs03241482
Type: Neutral
Formula: C29H19N2+
SMILES:   [n+]12c3cc(cc1c1c(c4c2c(c2c3cccc2)cnc4)cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C29H19N2/c1-18-10-12-19(13-11-18)20-14-27-23-8-4-2-6-21(23)25-16-30-17-26-22-7-3-5-9-24(22)28(15-20)31(27)29(25)26/h2-17H,1H3/q+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)=167.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.485 g/mol  logS: -9.97284  SlogP: 6.84632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00218975  Sterimol/B1: 2.10419  Sterimol/B2: 2.51226  Sterimol/B3: 7.31278
  Sterimol/B4: 7.31496  Sterimol/L: 16.5405 
 
 Surface and Volume Properties
  Accessible surface: 633.248  Positive charged surface: 318.408  Negative charged surface: 270.948  Volume: 391.25
  Hydrophobic surface: 595.202  Hydrophilic surface: 38.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.