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


NCID-ZINC04522487

 MMsINC code: MMs02389203
Type: Neutral
Formula: C25H29I2N2+
SMILES:   IC(C(I)\C=C\1/N(c2c(cccc2)C/1(C)C)C)C1=[N+](c2c(cccc2)C1(C)C
)C
InChI:   InChI=1/C25H29I2N2/c1-24(2)16-11-7-9-13-19(16)28(5)21(24)15-18(26)22(27)23-25(3,4)17-12-8-10-14-20(17)29(23)6/h7-15,18,22H,1-6H3/q+1/b21-15-/t18-,22+/m1/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)=259.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 611.329 g/mol  logS: -8.79462  SlogP: 7.4511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620575  Sterimol/B1: 2.74223  Sterimol/B2: 3.44222  Sterimol/B3: 5.72172
  Sterimol/B4: 7.02242  Sterimol/L: 18.2156 
 
 Surface and Volume Properties
  Accessible surface: 663.504  Positive charged surface: 356.756  Negative charged surface: 306.748  Volume: 444.5
  Hydrophobic surface: 602.007  Hydrophilic surface: 61.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.