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


PUBCHEM-ZINC02018767

 MMsINC code: MMs02854389
Type: Neutral
Formula: C12H16N2
SMILES:   [nH]1cc(c2c1cccc2)CCC(N)C
InChI:   InChI=1/C12H16N2/c1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12/h2-5,8-9,14H,6-7,13H2,1H3/t9-/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)=21.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.93015  SlogP: 2.44767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742336  Sterimol/B1: 2.34594  Sterimol/B2: 3.33834  Sterimol/B3: 4.10888
  Sterimol/B4: 5.58109  Sterimol/L: 12.9201 
 
 Surface and Volume Properties
  Accessible surface: 418.053  Positive charged surface: 278.437  Negative charged surface: 135.538  Volume: 205.625
  Hydrophobic surface: 298.486  Hydrophilic surface: 119.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02854390
PUBCHEM-ZINC02018767