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


PUBCHEM-ZINC03765210

 MMsINC code: MMs03074507
Type: Tautomer
Formula: C33H34N2O4
SMILES:   O(CC)c1ccc(cc1)/C(/O)=C/1\C(N(CCc2c3c([nH]c2)cccc3)C(=O)C\1=
O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C33H34N2O4/c1-5-39-25-16-12-22(13-17-25)30(36)28-29(21-10-14-24(15-11-21)33(2,3)4)35(32(38)31(28)37)19-18-23-20-34-27-9-7-6-8-26(23)27/h6-17,20,29,34,36H,5,18-19H2,1-4H3/b30-28+/t29-/m1/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)=160.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.645 g/mol  logS: -8.37904  SlogP: 6.62397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0624365  Sterimol/B1: 3.56841  Sterimol/B2: 4.53381  Sterimol/B3: 5.20647
  Sterimol/B4: 8.01732  Sterimol/L: 21.9169 
 
 Surface and Volume Properties
  Accessible surface: 823.368  Positive charged surface: 508.36  Negative charged surface: 309.875  Volume: 518.25
  Hydrophobic surface: 613.069  Hydrophilic surface: 210.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03074503
PUBCHEM-ZINC03765210