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


IBS-ZINC02270552

 MMsINC code: MMs01819950
Type: Neutral
Formula: C28H28N2O4
SMILES:   O(C(=O)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(OCCCC)=O)CCCC
InChI:   InChI=1/C28H28N2O4/c1-3-5-15-33-27(31)21-17-25(29-23-13-9-7-11-19(21)23)26-18-22(28(32)34-16-6-4-2)20-12-8-10-14-24(20)30-26/h7-14,17-18H,3-6,15-16H2,1-2H3

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)=110.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -7.7778  SlogP: 6.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00734895  Sterimol/B1: 2.42696  Sterimol/B2: 2.60414  Sterimol/B3: 6.11044
  Sterimol/B4: 9.71272  Sterimol/L: 22.8693 
 
 Surface and Volume Properties
  Accessible surface: 816.767  Positive charged surface: 534.603  Negative charged surface: 271.881  Volume: 450.625
  Hydrophobic surface: 672.915  Hydrophilic surface: 143.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.