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


FDA-ZINC03830212

 MMsINC code: MMs01725992
Type: Ionized
Formula: C25H30I2NO3+
SMILES:   Ic1cc(cc(I)c1OCC[NH+](CC)CC)C(=O)c1c2c(oc1CCCC)cccc2
InChI:   InChI=1/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/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)=85.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 646.327 g/mol  logS: -9.00996  SlogP: 5.51907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691382  Sterimol/B1: 2.1763  Sterimol/B2: 4.78251  Sterimol/B3: 5.32631
  Sterimol/B4: 9.33691  Sterimol/L: 20.6127 
 
 Surface and Volume Properties
  Accessible surface: 760.605  Positive charged surface: 421.421  Negative charged surface: 335.421  Volume: 481.25
  Hydrophobic surface: 641.967  Hydrophilic surface: 118.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01725991
FDA-ZINC03830212