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


PUBCHEM-ZINC02019803

 MMsINC code: MMs02855410
Type: Neutral
Formula: C10H18N2O
SMILES:   O=C(NC1CC1)NC1CCCCC1
InChI:   InChI=1/C10H18N2O/c13-10(12-9-6-7-9)11-8-4-2-1-3-5-8/h8-9H,1-7H2,(H2,11,12,13)

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)=-5.91046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.267 g/mol  logS: -1.62785  SlogP: 1.7807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0617889  Sterimol/B1: 2.83658  Sterimol/B2: 3.21185  Sterimol/B3: 3.53577
  Sterimol/B4: 4.07878  Sterimol/L: 13.6545 
 
 Surface and Volume Properties
  Accessible surface: 421.659  Positive charged surface: 317.437  Negative charged surface: 104.222  Volume: 195.25
  Hydrophobic surface: 313.373  Hydrophilic surface: 108.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.