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


NCID-ZINC04774543

MMsINC code: MMs02403844

Type: Neutral
Formula: C37H30N4+2
SMILES:   [n+]1(c2c(c3cc(N)c4c(c3c1)cccc4)cccc2)CCC[n+]1c2c(c3cc(N)c4c
(c3c1)cccc4)cccc2
InChI:   InChI=1/C37H28N4/c38-34-20-30-28-14-5-7-16-36(28)40(22-32(30)24-10-1-3-12-26(24)34)18-9-19-41-23-33-25-11-2-4-13-27(25)35(39)21-31(33)29-15-6-8-17-37(29)41/h1-8,10-17,20-23,38-39H,9,18-19H2/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)=241.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.675 g/mol  logS: -11.2506  SlogP: 7.9683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762359  Sterimol/B1: 3.45673  Sterimol/B2: 4.23338  Sterimol/B3: 4.97083
  Sterimol/B4: 9.9639  Sterimol/L: 19.4318 
 
 Surface and Volume Properties
  Accessible surface: 830.499  Positive charged surface: 458.497  Negative charged surface: 318.338  Volume: 529.125
  Hydrophobic surface: 682.693  Hydrophilic surface: 147.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.