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


CHEMSTAR-ZINC04065519

 MMsINC code: MMs01093988
Type: Neutral
Formula: C32H27ClN2O2
SMILES:   Clc1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2cc(OCc4ccccc4)ccc2)cccc3)
C1
InChI:   InChI=1/C32H27ClN2O2/c33-25-15-13-22(14-16-25)24-18-29-31(30(36)19-24)32(35-28-12-5-4-11-27(28)34-29)23-9-6-10-26(17-23)37-20-21-7-2-1-3-8-21/h1-17,24,32,34-35H,18-20H2/t24-,32+/m1/s1

Download   format file 
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)=174.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.033 g/mol  logS: -7.97603  SlogP: 8.2604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214313  Sterimol/B1: 2.83799  Sterimol/B2: 4.69393  Sterimol/B3: 6.48937
  Sterimol/B4: 9.69614  Sterimol/L: 18.3448 
 
 Surface and Volume Properties
  Accessible surface: 782.662  Positive charged surface: 453.546  Negative charged surface: 329.117  Volume: 484.625
  Hydrophobic surface: 708.181  Hydrophilic surface: 74.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.