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


ENAMINE-ZINC03251095

 MMsINC code: MMs01330708
Type: Neutral
Formula: C26H26N2O4
SMILES:   O(Cc1ccc(cc1)C(=O)N\N=C\c1ccc(cc1)C(O)=O)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C26H26N2O4/c1-17(2)23-13-4-18(3)14-24(23)32-16-20-7-9-21(10-8-20)25(29)28-27-15-19-5-11-22(12-6-19)26(30)31/h4-15,17H,16H2,1-3H3,(H,28,29)(H,30,31)/b27-15+

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)=128.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -6.99066  SlogP: 5.42592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382412  Sterimol/B1: 2.27245  Sterimol/B2: 3.62629  Sterimol/B3: 4.9662
  Sterimol/B4: 8.31327  Sterimol/L: 24.2807 
 
 Surface and Volume Properties
  Accessible surface: 786.246  Positive charged surface: 467.608  Negative charged surface: 318.637  Volume: 424.75
  Hydrophobic surface: 569.551  Hydrophilic surface: 216.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01330709
ENAMINE-ZINC03251095