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


CHEMBRIDGE-ZINC04948100

 MMsINC code: MMs00812620
Type: Neutral
Formula: C28H34N2O2
SMILES:   O=C(Nc1c2c(ccc1)cccc2)c1ccccc1C(=O)N(CCCCC)CCCCC
InChI:   InChI=1/C28H34N2O2/c1-3-5-11-20-30(21-12-6-4-2)28(32)25-18-10-9-17-24(25)27(31)29-26-19-13-15-22-14-7-8-16-23(22)26/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3,(H,29,31)

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)=114.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -8.39173  SlogP: 6.9147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17307  Sterimol/B1: 2.27342  Sterimol/B2: 4.69081  Sterimol/B3: 5.65713
  Sterimol/B4: 12.0729  Sterimol/L: 19.0563 
 
 Surface and Volume Properties
  Accessible surface: 786.208  Positive charged surface: 512.91  Negative charged surface: 262.853  Volume: 453.875
  Hydrophobic surface: 705.761  Hydrophilic surface: 80.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.