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


ENAMINE-ZINC02643987

 MMsINC code: MMs01270779
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NCCC)C1NCCC1
InChI:   InChI=1/C8H16N2O/c1-2-5-10-8(11)7-4-3-6-9-7/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/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)=22.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.61141  SlogP: 0.2646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611386  Sterimol/B1: 2.77251  Sterimol/B2: 3.14123  Sterimol/B3: 3.30336
  Sterimol/B4: 3.4647  Sterimol/L: 13.0583 
 
 Surface and Volume Properties
  Accessible surface: 385.191  Positive charged surface: 307.475  Negative charged surface: 77.7156  Volume: 170.25
  Hydrophobic surface: 290.812  Hydrophilic surface: 94.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01270780
ENAMINE-ZINC02643987