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


PUBCHEM-ZINC03685815

 MMsINC code: MMs03041252
Type: Neutral
Formula: C26H29NO2
SMILES:   O(C)c1ccc(cc1C1NCCc2c1ccc(OCc1ccccc1)c2)C(C)C
InChI:   InChI=1/C26H29NO2/c1-18(2)20-9-12-25(28-3)24(16-20)26-23-11-10-22(15-21(23)13-14-27-26)29-17-19-7-5-4-6-8-19/h4-12,15-16,18,26-27H,13-14,17H2,1-3H3/t26-/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)=125.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -6.45017  SlogP: 5.99457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156672  Sterimol/B1: 3.31586  Sterimol/B2: 3.51999  Sterimol/B3: 7.48074
  Sterimol/B4: 7.51555  Sterimol/L: 19.1988 
 
 Surface and Volume Properties
  Accessible surface: 706.412  Positive charged surface: 491.191  Negative charged surface: 215.221  Volume: 404
  Hydrophobic surface: 637.222  Hydrophilic surface: 69.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03041253
PUBCHEM-ZINC03685815