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


CHEMSTAR-ZINC04123133

 MMsINC code: MMs01107755
Type: Neutral
Formula: C28H24N2O3
SMILES:   OC1(c2c(N(Cc3ccccc3C)C1=O)cccc2)CC(=O)c1cc(-n2cccc2)ccc1
InChI:   InChI=1/C28H24N2O3/c1-20-9-2-3-10-22(20)19-30-25-14-5-4-13-24(25)28(33,27(30)32)18-26(31)21-11-8-12-23(17-21)29-15-6-7-16-29/h2-17,33H,18-19H2,1H3/t28-/m0/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)=137.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.511 g/mol  logS: -5.78492  SlogP: 5.37102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423907  Sterimol/B1: 2.80919  Sterimol/B2: 3.44706  Sterimol/B3: 4.23068
  Sterimol/B4: 9.49884  Sterimol/L: 19.6701 
 
 Surface and Volume Properties
  Accessible surface: 705.557  Positive charged surface: 370.85  Negative charged surface: 334.708  Volume: 422.875
  Hydrophobic surface: 601.563  Hydrophilic surface: 103.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.