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


PUBCHEM-ZINC06869116

 MMsINC code: MMs03883380
Type: Neutral
Formula: C9H14N2
SMILES:   n1ccc(cc1)CNCCC
InChI:   InChI=1/C9H14N2/c1-2-5-11-8-9-3-6-10-7-4-9/h3-4,6-7,11H,2,5,8H2,1H3

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)=15.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.39622  SlogP: 1.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717228  Sterimol/B1: 2.68212  Sterimol/B2: 3.30421  Sterimol/B3: 3.608
  Sterimol/B4: 3.63302  Sterimol/L: 12.7541 
 
 Surface and Volume Properties
  Accessible surface: 382.034  Positive charged surface: 302.248  Negative charged surface: 79.7863  Volume: 170.25
  Hydrophobic surface: 321.745  Hydrophilic surface: 60.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03883381
PUBCHEM-ZINC06869116