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


CHEMDIV-ZINC03663823

 MMsINC code: MMs00915980
Type: Neutral
Formula: C32H27NO3
SMILES:   O(C(=O)c1ccccc1)c1ccc(cc1)C1Nc2c(C3=C1C(=O)CC(C3)(C)C)c1c(cc
2)cccc1
InChI:   InChI=1/C32H27NO3/c1-32(2)18-25-28-24-11-7-6-8-20(24)14-17-26(28)33-30(29(25)27(34)19-32)21-12-15-23(16-13-21)36-31(35)22-9-4-3-5-10-22/h3-17,30,33H,18-19H2,1-2H3/t30-/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)=186.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.572 g/mol  logS: -9.37827  SlogP: 7.464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16025  Sterimol/B1: 3.17622  Sterimol/B2: 3.66031  Sterimol/B3: 6.78187
  Sterimol/B4: 8.76924  Sterimol/L: 18.1703 
 
 Surface and Volume Properties
  Accessible surface: 738.129  Positive charged surface: 425.625  Negative charged surface: 305.833  Volume: 460.5
  Hydrophobic surface: 623.649  Hydrophilic surface: 114.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.