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


NCID-ZINC01861491

 MMsINC code: MMs02373843
Type: Neutral
Formula: C20H27N3O5
SMILES:   O1CCN(CC1)C1=CN(COCCOCc2cc(ccc2C)C)C(=O)NC1=O
InChI:   InChI=1/C20H27N3O5/c1-15-3-4-16(2)17(11-15)13-27-9-10-28-14-23-12-18(19(24)21-20(23)25)22-5-7-26-8-6-22/h3-4,11-12H,5-10,13-14H2,1-2H3,(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)=93.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.2685  SlogP: 1.78594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10519  Sterimol/B1: 2.25566  Sterimol/B2: 4.36102  Sterimol/B3: 5.26877
  Sterimol/B4: 8.02773  Sterimol/L: 18.0984 
 
 Surface and Volume Properties
  Accessible surface: 665.885  Positive charged surface: 486.481  Negative charged surface: 179.403  Volume: 374.625
  Hydrophobic surface: 520.558  Hydrophilic surface: 145.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.