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


PUBCHEM-ZINC04798395

 MMsINC code: MMs03173009
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(C)c1cc(ccc1)Cn1cccc1CN(C(=O)c1cc2c(cc1)cccc2)CCCC
InChI:   InChI=1/C28H30N2O2/c1-3-4-16-30(28(31)25-15-14-23-10-5-6-11-24(23)19-25)21-26-12-8-17-29(26)20-22-9-7-13-27(18-22)32-2/h5-15,17-19H,3-4,16,20-21H2,1-2H3

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)=104.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.42343  SlogP: 6.6735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703411  Sterimol/B1: 2.20211  Sterimol/B2: 3.55197  Sterimol/B3: 4.40147
  Sterimol/B4: 10.4055  Sterimol/L: 19.2706 
 
 Surface and Volume Properties
  Accessible surface: 745.273  Positive charged surface: 461.942  Negative charged surface: 273.492  Volume: 443.375
  Hydrophobic surface: 660.087  Hydrophilic surface: 85.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.