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


PUBCHEM-ZINC00712320

 MMsINC code: MMs02732247
Type: Neutral
Formula: C25H27NO4
SMILES:   O=C1N(C(C)(C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(OC)OC
InChI:   InChI=1/C25H27NO4/c1-24(2,3)26-21(27)19-18-14-10-6-8-12-16(14)25(20(19)22(26)28,23(29-4)30-5)17-13-9-7-11-15(17)18/h6-13,18-20,23H,1-5H3/t18-,19-,20-,25-/m0/s1

Download   format file 
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)=180.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -4.38109  SlogP: 3.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379697  Sterimol/B1: 4.59512  Sterimol/B2: 4.82283  Sterimol/B3: 6.27121
  Sterimol/B4: 6.64512  Sterimol/L: 13.1938 
 
 Surface and Volume Properties
  Accessible surface: 621.001  Positive charged surface: 414.879  Negative charged surface: 206.121  Volume: 389
  Hydrophobic surface: 533.582  Hydrophilic surface: 87.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.