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


PUBCHEM-ZINC06349718

 MMsINC code: MMs03679729
Type: Neutral
Formula: C17H27N3O5
SMILES:   O=C1N(CC(=O)NCCCC(OCC)=O)C(=O)NC1C1CCCCC1
InChI:   InChI=1/C17H27N3O5/c1-2-25-14(22)9-6-10-18-13(21)11-20-16(23)15(19-17(20)24)12-7-4-3-5-8-12/h12,15H,2-11H2,1H3,(H,18,21)(H,19,24)/t15-/m1/s1

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)=8.81055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.419 g/mol  logS: -3.2005  SlogP: 0.9466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226862  Sterimol/B1: 3.35409  Sterimol/B2: 3.37784  Sterimol/B3: 4.45324
  Sterimol/B4: 4.60002  Sterimol/L: 22.779 
 
 Surface and Volume Properties
  Accessible surface: 652.446  Positive charged surface: 472.811  Negative charged surface: 179.635  Volume: 337
  Hydrophobic surface: 451.847  Hydrophilic surface: 200.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.