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


PUBCHEM-ZINC06168170

 MMsINC code: MMs03576686
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(N(CC)CC)NC(CC)C
InChI:   InChI=1/C9H20N2O/c1-5-8(4)10-9(12)11(6-2)7-3/h8H,5-7H2,1-4H3,(H,10,12)/t8-/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)=-14.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -1.00895  SlogP: 1.8363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127489  Sterimol/B1: 2.56467  Sterimol/B2: 3.39689  Sterimol/B3: 3.9041
  Sterimol/B4: 5.6212  Sterimol/L: 11.4774 
 
 Surface and Volume Properties
  Accessible surface: 407.05  Positive charged surface: 296.932  Negative charged surface: 110.118  Volume: 198.125
  Hydrophobic surface: 296.078  Hydrophilic surface: 110.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.