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


PUBCHEM-ZINC04702676

 MMsINC code: MMs03160640
Type: Neutral
Formula: C18H31N3O5
SMILES:   O(CC(=O)NC1CCCCC1)CC(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C18H31N3O5/c1-2-26-18(24)21-10-8-15(9-11-21)20-17(23)13-25-12-16(22)19-14-6-4-3-5-7-14/h14-15H,2-13H2,1H3,(H,19,22)(H,20,23)

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)=32.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.462 g/mol  logS: -2.57245  SlogP: 1.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211572  Sterimol/B1: 2.04761  Sterimol/B2: 2.72973  Sterimol/B3: 4.1438
  Sterimol/B4: 7.45447  Sterimol/L: 22.9134 
 
 Surface and Volume Properties
  Accessible surface: 705.903  Positive charged surface: 562.246  Negative charged surface: 143.658  Volume: 362.875
  Hydrophobic surface: 550.703  Hydrophilic surface: 155.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.