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


PUBCHEM-ZINC01999166

 MMsINC code: MMs02841648
Type: Neutral
Formula: C13H16N2
SMILES:   n1(cc(c2c1cccc2)C1NCCC1)C
InChI:   InChI=1/C13H16N2/c1-15-9-11(12-6-4-8-14-12)10-5-2-3-7-13(10)15/h2-3,5,7,9,12,14H,4,6,8H2,1H3/t12-/m0/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)=28.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -1.86167  SlogP: 3.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793818  Sterimol/B1: 2.22979  Sterimol/B2: 3.00009  Sterimol/B3: 3.37323
  Sterimol/B4: 7.78422  Sterimol/L: 12.0849 
 
 Surface and Volume Properties
  Accessible surface: 428.687  Positive charged surface: 313.436  Negative charged surface: 110.513  Volume: 214.625
  Hydrophobic surface: 391.665  Hydrophilic surface: 37.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02841649
PUBCHEM-ZINC01999166