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


PUBCHEM-ZINC00823093

 MMsINC code: MMs02738856
Type: Neutral
Formula: C28H30N2O3
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCCCCC1
InChI:   InChI=1/C28H30N2O3/c1-2-33-26-17-16-22(23-14-8-9-15-24(23)26)20-25(28(32)30-18-10-3-4-11-19-30)29-27(31)21-12-6-5-7-13-21/h5-9,12-17,20H,2-4,10-11,18-19H2,1H3,(H,29,31)/b25-20+

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)=148.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.559 g/mol  logS: -7.14825  SlogP: 5.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150609  Sterimol/B1: 2.46638  Sterimol/B2: 4.97696  Sterimol/B3: 6.7262
  Sterimol/B4: 6.83022  Sterimol/L: 19.0755 
 
 Surface and Volume Properties
  Accessible surface: 725.485  Positive charged surface: 462.586  Negative charged surface: 255.14  Volume: 445.875
  Hydrophobic surface: 666.963  Hydrophilic surface: 58.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.