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


CHEMSTAR-ZINC04042982

 MMsINC code: MMs01088927
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C25H25N3O3/c1-28(2)21-13-9-18(10-14-21)17-23(27-24(29)19-7-5-4-6-8-19)25(30)26-20-11-15-22(31-3)16-12-20/h4-17H,1-3H3,(H,26,30)(H,27,29)/b23-17+

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)=157.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.8445  SlogP: 4.1708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627526  Sterimol/B1: 2.531  Sterimol/B2: 3.59773  Sterimol/B3: 4.20554
  Sterimol/B4: 10.9016  Sterimol/L: 18.5619 
 
 Surface and Volume Properties
  Accessible surface: 710.387  Positive charged surface: 482.011  Negative charged surface: 228.377  Volume: 410
  Hydrophobic surface: 643.271  Hydrophilic surface: 67.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.