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


PUBCHEM-ZINC06825534

 MMsINC code: MMs03869783
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)c1cc(n(CC=C)c1C)C
InChI:   InChI=1/C26H28N2O3/c1-5-12-28-17(3)14-20(18(28)4)24(29)15-31-26(30)25-19-8-6-7-9-22(19)27-23-11-10-16(2)13-21(23)25/h5-9,14,16H,1,10-13,15H2,2-4H3/t16-/m0/s1

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)=103.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.51867  SlogP: 5.26998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818964  Sterimol/B1: 2.32068  Sterimol/B2: 6.31203  Sterimol/B3: 6.69291
  Sterimol/B4: 7.02109  Sterimol/L: 18.0414 
 
 Surface and Volume Properties
  Accessible surface: 733.858  Positive charged surface: 451.902  Negative charged surface: 276.567  Volume: 421.375
  Hydrophobic surface: 576.789  Hydrophilic surface: 157.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.