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


PUBCHEM-ZINC05599927

 MMsINC code: MMs03320062
Type: Neutral
Formula: C25H27NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OCc1ccccc1)cc3)C=CC2OC
InChI:   InChI=1/C25H27NO3/c1-26-13-12-25-18-9-11-21(27-2)24(25)29-23-20(28-15-16-6-4-3-5-7-16)10-8-17(22(23)25)14-19(18)26/h3-11,18-19,21,24H,12-15H2,1-2H3/t18-,19+,21-,24-,25-/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)=166.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -4.17268  SlogP: 3.99197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118591  Sterimol/B1: 2.14482  Sterimol/B2: 4.15478  Sterimol/B3: 4.48998
  Sterimol/B4: 7.83254  Sterimol/L: 17.0605 
 
 Surface and Volume Properties
  Accessible surface: 619.652  Positive charged surface: 456.297  Negative charged surface: 163.355  Volume: 380.125
  Hydrophobic surface: 574.217  Hydrophilic surface: 45.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03320063
PUBCHEM-ZINC05599927