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


CHEMBRIDGE-ZINC01155668

 MMsINC code: MMs00673975
Type: Neutral
Formula: C24H22N2O3
SMILES:   O(c1c[nH]nc1-c1cc(CC)c(OC)cc1O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H22N2O3/c1-3-16-13-20(21(27)14-22(16)28-2)24-23(15-25-26-24)29-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15,27H,3H2,1-2H3,(H,25,26)

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)=124.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -6.78931  SlogP: 5.81257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630365  Sterimol/B1: 2.51557  Sterimol/B2: 3.51099  Sterimol/B3: 3.91495
  Sterimol/B4: 9.19627  Sterimol/L: 20.4674 
 
 Surface and Volume Properties
  Accessible surface: 679.868  Positive charged surface: 423.253  Negative charged surface: 246.64  Volume: 380.25
  Hydrophobic surface: 535.035  Hydrophilic surface: 144.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.