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


IBS-ZINC02106795

 MMsINC code: MMs01786536
Type: Neutral
Formula: C28H33NO3
SMILES:   O(C)c1ccccc1C(CCN(Cc1ccccc1)C(=O)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C28H33NO3/c1-21(2)32-25-16-14-24(15-17-25)26(27-12-8-9-13-28(27)31-4)18-19-29(22(3)30)20-23-10-6-5-7-11-23/h5-17,21,26H,18-20H2,1-4H3/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)=123.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -5.86116  SlogP: 6.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156605  Sterimol/B1: 2.45366  Sterimol/B2: 4.8558  Sterimol/B3: 5.59717
  Sterimol/B4: 9.24408  Sterimol/L: 19.303 
 
 Surface and Volume Properties
  Accessible surface: 765.624  Positive charged surface: 510.068  Negative charged surface: 255.556  Volume: 456.5
  Hydrophobic surface: 681.86  Hydrophilic surface: 83.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.