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


ENAMINE-ZINC02385008

 MMsINC code: MMs01250569
Type: Neutral
Formula: C8H18N2O
SMILES:   O1CCN(CC1)C(CN)(C)C
InChI:   InChI=1/C8H18N2O/c1-8(2,7-9)10-3-5-11-6-4-10/h3-7,9H2,1-2H3

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)=67.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.12569  SlogP: 0.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365341  Sterimol/B1: 2.08252  Sterimol/B2: 3.12504  Sterimol/B3: 4.24602
  Sterimol/B4: 5.07778  Sterimol/L: 9.33161 
 
 Surface and Volume Properties
  Accessible surface: 347.193  Positive charged surface: 294.135  Negative charged surface: 53.0582  Volume: 172.75
  Hydrophobic surface: 250.372  Hydrophilic surface: 96.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01250570
ENAMINE-ZINC02385008