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


NCID-ZINC05208882

 MMsINC code: MMs02449343
Type: Neutral
Formula: C28H23N4+
SMILES:   [nH+]1c2c(cccc2)c(NCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C28H22N4/c1-5-13-23-19(9-1)27(20-10-2-6-14-24(20)31-23)29-17-18-30-28-21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1-16H,17-18H2,(H,29,31)(H,30,32)/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)=156.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.52 g/mol  logS: -7.61819  SlogP: 6.0325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169301  Sterimol/B1: 2.44276  Sterimol/B2: 2.5999  Sterimol/B3: 3.49632
  Sterimol/B4: 9.79179  Sterimol/L: 16.797 
 
 Surface and Volume Properties
  Accessible surface: 722.439  Positive charged surface: 417.011  Negative charged surface: 284.579  Volume: 416.5
  Hydrophobic surface: 627.465  Hydrophilic surface: 94.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02449344
NCID-ZINC05208882