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


ASINEX-ZINC06677785

 MMsINC code: MMs00442162
Type: Neutral
Formula: C12H18N2
SMILES:   NCc1cc(ccc1)CN1CCCC1
InChI:   InChI=1/C12H18N2/c13-9-11-4-3-5-12(8-11)10-14-6-1-2-7-14/h3-5,8H,1-2,6-7,9-10,13H2

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)=31.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.47363  SlogP: 2.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961763  Sterimol/B1: 2.3196  Sterimol/B2: 2.44834  Sterimol/B3: 4.16154
  Sterimol/B4: 6.391  Sterimol/L: 12.3404 
 
 Surface and Volume Properties
  Accessible surface: 429.006  Positive charged surface: 327.002  Negative charged surface: 102.003  Volume: 211.375
  Hydrophobic surface: 351.939  Hydrophilic surface: 77.067
 
 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


MMs00442163
ASINEX-ZINC06677785