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


CHEMSTAR-ZINC04014916

 MMsINC code: MMs01086660
Type: Neutral
Formula: C43H35N2O4+
SMILES:   O(C(=O)c1ccccc1C(OCc1ccccc1)=O)c1cc2c([nH]cc2CC[N+](c2ccccc2
)(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C43H35N2O4/c46-42(48-31-32-15-5-1-6-16-32)38-23-13-14-24-39(38)43(47)49-37-25-26-41-40(29-37)33(30-44-41)27-28-45(34-17-7-2-8-18-34,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-26,29-30,44H,27-28,31H2/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)=281.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 643.763 g/mol  logS: -11.2126  SlogP: 10.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185012  Sterimol/B1: 3.18961  Sterimol/B2: 4.63101  Sterimol/B3: 8.32613
  Sterimol/B4: 9.85173  Sterimol/L: 21.1442 
 
 Surface and Volume Properties
  Accessible surface: 1001.53  Positive charged surface: 566.57  Negative charged surface: 430.678  Volume: 629.25
  Hydrophobic surface: 911.215  Hydrophilic surface: 90.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.