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


PUBCHEM-ZINC04676163

 MMsINC code: MMs03152839
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCCOc1ccccc1\C=N\NC(=O)Nc1ccccc1)c1cccc(C)c1C
InChI:   InChI=1/C25H27N3O3/c1-19-10-8-15-23(20(19)2)30-16-9-17-31-24-14-7-6-11-21(24)18-26-28-25(29)27-22-12-4-3-5-13-22/h3-8,10-15,18H,9,16-17H2,1-2H3,(H2,27,28,29)/b26-18+

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)=120.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.16659  SlogP: 5.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156945  Sterimol/B1: 2.54423  Sterimol/B2: 3.03288  Sterimol/B3: 5.44385
  Sterimol/B4: 8.34188  Sterimol/L: 18.1005 
 
 Surface and Volume Properties
  Accessible surface: 693.58  Positive charged surface: 434.864  Negative charged surface: 258.716  Volume: 418.25
  Hydrophobic surface: 602.867  Hydrophilic surface: 90.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.