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


NCID-ZINC01656540

 MMsINC code: MMs02294991
Type: Neutral
Formula: C20H26N2O5
SMILES:   O=C1NC(=O)N(COCCCOC(=O)C)C(Cc2ccccc2)=C1C(C)C
InChI:   InChI=1/C20H26N2O5/c1-14(2)18-17(12-16-8-5-4-6-9-16)22(20(25)21-19(18)24)13-26-10-7-11-27-15(3)23/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,21,24,25)

Download   format file 
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)=56.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.94806  SlogP: 2.61827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162117  Sterimol/B1: 2.23503  Sterimol/B2: 2.86713  Sterimol/B3: 6.79114
  Sterimol/B4: 9.30101  Sterimol/L: 16.8735 
 
 Surface and Volume Properties
  Accessible surface: 644.432  Positive charged surface: 403.19  Negative charged surface: 241.242  Volume: 358.875
  Hydrophobic surface: 449.158  Hydrophilic surface: 195.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.