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


PUBCHEM-ZINC03762159

 MMsINC code: MMs03073883
Type: Neutral
Formula: C28H26N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ccc(cc1)-c1ccccc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C28H26N2O2/c31-28(32)24-16-18-30(19-17-24)27(26-15-14-22-8-4-5-9-25(22)29-26)23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-15,24,27H,16-19H2,(H,31,32)/t27-/m0/s1

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)=121.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.49677  SlogP: 5.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154856  Sterimol/B1: 3.56675  Sterimol/B2: 5.31513  Sterimol/B3: 7.15713
  Sterimol/B4: 8.00249  Sterimol/L: 16.1741 
 
 Surface and Volume Properties
  Accessible surface: 707.179  Positive charged surface: 402.782  Negative charged surface: 288.574  Volume: 419.75
  Hydrophobic surface: 613.416  Hydrophilic surface: 93.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.