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


ENAMINE-ZINC02651929

 MMsINC code: MMs01276024
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NC1CCCCC1C)N
InChI:   InChI=1/C8H16N2O/c1-6-4-2-3-5-7(6)10-8(9)11/h6-7H,2-5H2,1H3,(H3,9,10,11)/t6-,7-/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)=-19.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -1.38323  SlogP: 1.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136216  Sterimol/B1: 2.30231  Sterimol/B2: 2.91118  Sterimol/B3: 3.08799
  Sterimol/B4: 6.42612  Sterimol/L: 11.0814 
 
 Surface and Volume Properties
  Accessible surface: 355.95  Positive charged surface: 272.155  Negative charged surface: 83.7948  Volume: 165.75
  Hydrophobic surface: 218.663  Hydrophilic surface: 137.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.