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


PUBCHEM-ZINC04680678

 MMsINC code: MMs03154896
Type: Neutral
Formula: C14H21N
SMILES:   N1(CCCCC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C14H21N/c1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15/h6-9H,2-5,10-12H2,1H3

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)=30.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -2.99962  SlogP: 3.50127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822548  Sterimol/B1: 3.32372  Sterimol/B2: 3.39089  Sterimol/B3: 3.74387
  Sterimol/B4: 4.12452  Sterimol/L: 14.5905 
 
 Surface and Volume Properties
  Accessible surface: 457.515  Positive charged surface: 346.675  Negative charged surface: 110.841  Volume: 233
  Hydrophobic surface: 426.996  Hydrophilic surface: 30.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03154897
PUBCHEM-ZINC04680678