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


CHEMBRIDGE-ZINC01117202

 MMsINC code: MMs00663590
Type: Neutral
Formula: C27H26N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C27H26N2O4/c1-31-20-11-8-18(9-12-20)14-15-28-27(30)22-17-24(29-23-7-5-4-6-21(22)23)19-10-13-25(32-2)26(16-19)33-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)

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)=144.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -6.49524  SlogP: 4.90007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023627  Sterimol/B1: 2.38789  Sterimol/B2: 4.85454  Sterimol/B3: 6.66449
  Sterimol/B4: 8.89203  Sterimol/L: 22.5058 
 
 Surface and Volume Properties
  Accessible surface: 773.645  Positive charged surface: 529.732  Negative charged surface: 234.518  Volume: 430.25
  Hydrophobic surface: 689.885  Hydrophilic surface: 83.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.