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


CHEMBRIDGE-ZINC04845333

 MMsINC code: MMs00801704
Type: Neutral
Formula: C14H21NO2
SMILES:   O1C(CN(CC1C)CCOc1ccccc1)C
InChI:   InChI=1/C14H21NO2/c1-12-10-15(11-13(2)17-12)8-9-16-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/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)=76.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.27905  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143615  Sterimol/B1: 2.35566  Sterimol/B2: 2.8376  Sterimol/B3: 5.17246
  Sterimol/B4: 5.99777  Sterimol/L: 14.6913 
 
 Surface and Volume Properties
  Accessible surface: 484.817  Positive charged surface: 350.253  Negative charged surface: 134.564  Volume: 250
  Hydrophobic surface: 430.526  Hydrophilic surface: 54.291
 
 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


MMs00801705
CHEMBRIDGE-ZINC04845333