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


PUBCHEM-ZINC06908284

 MMsINC code: MMs03898582
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)\C(=C/c1c2c([nH]c1)cccc2)\c1[nH]ccn
1
InChI:   InChI=1/C23H21N3O4/c1-28-19-11-14(12-20(29-2)22(19)30-3)21(27)17(23-24-8-9-25-23)10-15-13-26-18-7-5-4-6-16(15)18/h4-13,26H,1-3H3,(H,24,25)/b17-10-

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)=151.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.61808  SlogP: 4.3403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692734  Sterimol/B1: 2.28375  Sterimol/B2: 2.48523  Sterimol/B3: 5.28938
  Sterimol/B4: 8.14059  Sterimol/L: 18.3089 
 
 Surface and Volume Properties
  Accessible surface: 648.845  Positive charged surface: 454.977  Negative charged surface: 188.899  Volume: 378.875
  Hydrophobic surface: 518.352  Hydrophilic surface: 130.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.