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


NCID-ZINC04823442

 MMsINC code: MMs02409943
Type: Neutral
Formula: C33H36N5+3
SMILES:   [n+]1(c2c(cc(Nc3cc[n+](cc3)CC)cc2)ccc1\C=C/c1ccc(Nc2cc[n+](c
c2)CC)cc1)CC
InChI:   InChI=1/C33H34N5/c1-4-36-21-17-29(18-22-36)34-28-11-7-26(8-12-28)9-14-32-15-10-27-25-31(13-16-33(27)38(32)6-3)35-30-19-23-37(5-2)24-20-30/h7-25H,4-6H2,1-3H3/q+1/p+2

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)=218.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.686 g/mol  logS: -5.68847  SlogP: 7.2188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147155  Sterimol/B1: 2.34126  Sterimol/B2: 3.92665  Sterimol/B3: 5.97919
  Sterimol/B4: 13.0909  Sterimol/L: 16.0447 
 
 Surface and Volume Properties
  Accessible surface: 844.43  Positive charged surface: 615.935  Negative charged surface: 226.254  Volume: 521.875
  Hydrophobic surface: 663.026  Hydrophilic surface: 181.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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.