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


PUBCHEM-ZINC05643517

 MMsINC code: MMs03332949
Type: Neutral
Formula: C16H19N
SMILES:   NCc1cc(ccc1)-c1cc(ccc1)CCC
InChI:   InChI=1/C16H19N/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)12-17/h3-4,6-11H,2,5,12,17H2,1H3

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)=54.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.335 g/mol  logS: -4.98054  SlogP: 4.03117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414249  Sterimol/B1: 2.70109  Sterimol/B2: 3.3204  Sterimol/B3: 3.94325
  Sterimol/B4: 6.25281  Sterimol/L: 15.345 
 
 Surface and Volume Properties
  Accessible surface: 492.099  Positive charged surface: 309.229  Negative charged surface: 172.249  Volume: 252.375
  Hydrophobic surface: 396.421  Hydrophilic surface: 95.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03332950
PUBCHEM-ZINC05643517