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


PUBCHEM-ZINC04756173

 MMsINC code: MMs03166536
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1c2cc(ccc2OC1)C(=O)N1CC2=C(N=C(NC2=O)c2ccc(cc2)CC)CC1
InChI:   InChI=1/C23H21N3O4/c1-2-14-3-5-15(6-4-14)21-24-18-9-10-26(12-17(18)22(27)25-21)23(28)16-7-8-19-20(11-16)30-13-29-19/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,25,27)

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)=86.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.55237  SlogP: 2.65427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457536  Sterimol/B1: 2.97102  Sterimol/B2: 4.55188  Sterimol/B3: 4.93533
  Sterimol/B4: 6.28198  Sterimol/L: 20.0565 
 
 Surface and Volume Properties
  Accessible surface: 662.273  Positive charged surface: 427.669  Negative charged surface: 234.603  Volume: 372.625
  Hydrophobic surface: 482.95  Hydrophilic surface: 179.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.