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


NCID-ZINC01641427

 MMsINC code: MMs02283412
Type: Neutral
Formula: C8H18N2O
SMILES:   OC1CCCCC1NCCN
InChI:   InChI=1/C8H18N2O/c9-5-6-10-7-3-1-2-4-8(7)11/h7-8,10-11H,1-6,9H2/t7-,8+/m1/s1

Download   format file 
Drug Similarity  |  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)=21.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: 0.19778  SlogP: -0.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109339  Sterimol/B1: 2.30366  Sterimol/B2: 3.04994  Sterimol/B3: 3.36796
  Sterimol/B4: 5.29114  Sterimol/L: 12.3225 
 
 Surface and Volume Properties
  Accessible surface: 375.996  Positive charged surface: 317.386  Negative charged surface: 58.6101  Volume: 171.125
  Hydrophobic surface: 258.629  Hydrophilic surface: 117.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02283413
NCID-ZINC01641427