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


PUBCHEM-ZINC04655739

 MMsINC code: MMs03147832
Type: Neutral
Formula: C16H31N3O2
SMILES:   O=C(NC1CCCCCCCCCCC1)N(C(=O)NC)C
InChI:   InChI=1/C16H31N3O2/c1-17-15(20)19(2)16(21)18-14-12-10-8-6-4-3-5-7-9-11-13-14/h14H,3-13H2,1-2H3,(H,17,20)(H,18,21)

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)=62.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.443 g/mol  logS: -4.28933  SlogP: 3.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879067  Sterimol/B1: 2.5528  Sterimol/B2: 4.00574  Sterimol/B3: 4.7935
  Sterimol/B4: 5.96225  Sterimol/L: 16.6182 
 
 Surface and Volume Properties
  Accessible surface: 558.788  Positive charged surface: 450.01  Negative charged surface: 108.778  Volume: 316.5
  Hydrophobic surface: 486.043  Hydrophilic surface: 72.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.