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


PUBCHEM-ZINC00279834

MMsINC code: MMs02649816

Type: Neutral
Formula: C14H23NO2
SMILES:   OCCN(Cc1ccc(cc1)C(C)C)CCO
InChI:   InChI=1/C14H23NO2/c1-12(2)14-5-3-13(4-6-14)11-15(7-9-16)8-10-17/h3-6,12,16-17H,7-11H2,1-2H3

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)=88.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.35561  SlogP: 1.863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101731  Sterimol/B1: 2.82991  Sterimol/B2: 4.54416  Sterimol/B3: 4.58903
  Sterimol/B4: 4.75971  Sterimol/L: 14.4057 
 
 Surface and Volume Properties
  Accessible surface: 489.341  Positive charged surface: 382.974  Negative charged surface: 106.367  Volume: 257.375
  Hydrophobic surface: 360.066  Hydrophilic surface: 129.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02649817
PUBCHEM-ZINC00279834