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


PUBCHEM-ZINC06077315

 MMsINC code: MMs03529960
Type: Tautomer
Formula: C29H34N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(N=C(C)C(C(OC(C)C)=O)C2c2ccc(N(C)C)
cc2)=C1
InChI:   InChI=1/C29H34N2O4/c1-17(2)35-29(33)26-18(3)30-24-15-21(19-9-13-23(34-6)14-10-19)16-25(32)28(24)27(26)20-7-11-22(12-8-20)31(4)5/h7-15,17,21,26-28H,16H2,1-6H3/t21-,26+,27-,28+/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)=127.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.601 g/mol  logS: -5.06754  SlogP: 5.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119399  Sterimol/B1: 2.31993  Sterimol/B2: 3.44423  Sterimol/B3: 6.19139
  Sterimol/B4: 10.3804  Sterimol/L: 19.1279 
 
 Surface and Volume Properties
  Accessible surface: 791.917  Positive charged surface: 579.877  Negative charged surface: 212.04  Volume: 475.375
  Hydrophobic surface: 684.917  Hydrophilic surface: 107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03529959
PUBCHEM-ZINC06077315