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


PUBCHEM-ZINC04828154

 MMsINC code: MMs03176381
Type: Neutral
Formula: C14H21NO
SMILES:   OC1CC(NCCc2ccccc2)CCC1
InChI:   InChI=1/C14H21NO/c16-14-8-4-7-13(11-14)15-10-9-12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11H2/t13-,14-/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)=30.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -1.94023  SlogP: 2.12217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829825  Sterimol/B1: 2.54246  Sterimol/B2: 3.68851  Sterimol/B3: 3.97029
  Sterimol/B4: 4.46565  Sterimol/L: 14.7632 
 
 Surface and Volume Properties
  Accessible surface: 478.479  Positive charged surface: 339.577  Negative charged surface: 138.903  Volume: 240.5
  Hydrophobic surface: 421.535  Hydrophilic surface: 56.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03176382
PUBCHEM-ZINC04828154