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


CHEMSTAR-ZINC04048090

 MMsINC code: MMs01090418
Type: Neutral
Formula: C32H40N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OCC(C)C)=O)C2c2ccc(N(CC
)CC)cc2)C1
InChI:   InChI=1/C32H40N2O4/c1-7-34(8-2)25-13-9-23(10-14-25)30-29(32(36)38-19-20(3)4)21(5)33-27-17-24(18-28(35)31(27)30)22-11-15-26(37-6)16-12-22/h9-16,20,24,29-30H,7-8,17-19H2,1-6H3/t24-,29-,30+/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)=120.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.682 g/mol  logS: -5.93332  SlogP: 6.3157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100117  Sterimol/B1: 3.48177  Sterimol/B2: 4.32013  Sterimol/B3: 6.18282
  Sterimol/B4: 13.2999  Sterimol/L: 19.0538 
 
 Surface and Volume Properties
  Accessible surface: 874.067  Positive charged surface: 616.177  Negative charged surface: 257.891  Volume: 528.625
  Hydrophobic surface: 710.589  Hydrophilic surface: 163.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules


MMs01090421
CHEMSTAR-ZINC04048090


MMs01090419
CHEMSTAR-ZINC04048090


MMs01090420
CHEMSTAR-ZINC04048090