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


PUBCHEM-ZINC06117712

 MMsINC code: MMs03546735
Type: Neutral
Formula: C28H34N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCCCNc2c3c(ncc2)cccc3)cc1
InChI:   InChI=1/C28H34N4/c1(3-5-11-19-29-27-17-21-31-25-15-9-7-13-23(25)27)2-4-6-12-20-30-28-18-22-32-26-16-10-8-14-24(26)28/h7-10,13-18,21-22H,1-6,11-12,19-20H2,(H,29,31)(H,30,32)

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)=100.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.608 g/mol  logS: -6.81718  SlogP: 7.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00413149  Sterimol/B1: 2.36905  Sterimol/B2: 2.38728  Sterimol/B3: 2.91588
  Sterimol/B4: 7.37109  Sterimol/L: 28.2613 
 
 Surface and Volume Properties
  Accessible surface: 821.13  Positive charged surface: 575.085  Negative charged surface: 234.974  Volume: 455.625
  Hydrophobic surface: 759.373  Hydrophilic surface: 61.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.