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


NCID-ZINC05217821

 MMsINC code: MMs02450096
Type: Neutral
Formula: C29H26NO5+
SMILES:   O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2\C=C/c1cc(O)c
cc1
InChI:   InChI=1/C29H25NO5/c1-32-26-14-19-10-11-30-24(9-8-18-6-5-7-21(31)12-18)23-17-29(35-4)27(33-2)15-20(23)13-25(30)22(19)16-28(26)34-3/h5-17H,1-4H3/p+1/b9-8-

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)=213.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.529 g/mol  logS: -7.42559  SlogP: 5.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136959  Sterimol/B1: 3.8658  Sterimol/B2: 3.87378  Sterimol/B3: 5.76572
  Sterimol/B4: 8.42266  Sterimol/L: 18.0996 
 
 Surface and Volume Properties
  Accessible surface: 723.288  Positive charged surface: 540.895  Negative charged surface: 167.016  Volume: 447.25
  Hydrophobic surface: 628.718  Hydrophilic surface: 94.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.