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


NCID-ZINC01586124

 MMsINC code: MMs02242326
Type: Neutral
Formula: C9H18N2O2
SMILES:   O=C(NCCCCCNC(=O)C)C
InChI:   InChI=1/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)

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)=-2.11528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -0.55571  SlogP: 0.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211187  Sterimol/B1: 2.37575  Sterimol/B2: 2.51206  Sterimol/B3: 2.53332
  Sterimol/B4: 3.82419  Sterimol/L: 16.6719 
 
 Surface and Volume Properties
  Accessible surface: 455.89  Positive charged surface: 330.367  Negative charged surface: 125.523  Volume: 197.75
  Hydrophobic surface: 340.173  Hydrophilic surface: 115.717
 
 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.