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


PUBCHEM-ZINC05650855

 MMsINC code: MMs03337154
Type: Neutral
Formula: C14H21NO2
SMILES:   O1CCN(C)C(C)C1(OCC)c1ccccc1
InChI:   InChI=1/C14H21NO2/c1-4-16-14(13-8-6-5-7-9-13)12(2)15(3)10-11-17-14/h5-9,12H,4,10-11H2,1-3H3/t12-,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)=82.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.40083  SlogP: 2.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329391  Sterimol/B1: 2.23117  Sterimol/B2: 3.24174  Sterimol/B3: 4.93718
  Sterimol/B4: 7.56415  Sterimol/L: 12.2095 
 
 Surface and Volume Properties
  Accessible surface: 456.688  Positive charged surface: 347.531  Negative charged surface: 109.157  Volume: 248.625
  Hydrophobic surface: 412.646  Hydrophilic surface: 44.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03337155
PUBCHEM-ZINC05650855