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


ACROSORGANICS-ZINC01845866

 MMsINC code: MMs00012029
Type: Neutral
Formula: C9H22N2
SMILES:   NCCCCCCCCCN
InChI:   InChI=1/C9H22N2/c10-8-6-4-2-1-3-5-7-9-11/h1-11H2

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)=-6.40991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -1.326  SlogP: 1.6345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286806  Sterimol/B1: 2.11442  Sterimol/B2: 2.46796  Sterimol/B3: 2.46824
  Sterimol/B4: 2.9986  Sterimol/L: 16.6823 
 
 Surface and Volume Properties
  Accessible surface: 439.477  Positive charged surface: 383.454  Negative charged surface: 56.0227  Volume: 195.5
  Hydrophobic surface: 305.043  Hydrophilic surface: 134.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00012030
ACROSORGANICS-ZINC01845866