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


CHEMSTAR-ZINC04123131

 MMsINC code: MMs01107753
Type: Neutral
Formula: C28H24N2O3
SMILES:   OC1(c2c(N(Cc3ccccc3C)C1=O)cccc2)CC(=O)c1ccc(-n2cccc2)cc1
InChI:   InChI=1/C28H24N2O3/c1-20-8-2-3-9-22(20)19-30-25-11-5-4-10-24(25)28(33,27(30)32)18-26(31)21-12-14-23(15-13-21)29-16-6-7-17-29/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)=140.089 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: 0.0408868  Sterimol/B1: 2.56301  Sterimol/B2: 3.62841  Sterimol/B3: 4.28293
  Sterimol/B4: 9.61211  Sterimol/L: 20.6583 
 
 Surface and Volume Properties
  Accessible surface: 702.352  Positive charged surface: 368.244  Negative charged surface: 334.108  Volume: 424
  Hydrophobic surface: 598.566  Hydrophilic surface: 103.786
 
 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.