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


NCID-ZINC05492942

 MMsINC code: MMs02466382
Type: Neutral
Formula: C38H32N4+2
SMILES:   [nH+]1c2c(ccc3c2cccc3)c(NCCCCNc2c3c([nH+]c4c2cccc4)c2c(cc3)c
ccc2)c2c1cccc2
InChI:   InChI=1/C38H30N4/c1-3-13-27-25(11-1)19-21-31-35(29-15-5-7-17-33(29)41-37(27)31)39-23-9-10-24-40-36-30-16-6-8-18-34(30)42-38-28-14-4-2-12-26(28)20-22-32(36)38/h1-8,11-22H,9-10,23-24H2,(H,39,41)(H,40,42)/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)=181.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.702 g/mol  logS: -11.7531  SlogP: 8.5382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100579  Sterimol/B1: 2.9043  Sterimol/B2: 3.48281  Sterimol/B3: 4.71356
  Sterimol/B4: 9.97794  Sterimol/L: 25.0387 
 
 Surface and Volume Properties
  Accessible surface: 887.851  Positive charged surface: 518.167  Negative charged surface: 333.151  Volume: 551.625
  Hydrophobic surface: 806.7  Hydrophilic surface: 81.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs02466383
NCID-ZINC05492942