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


CHEMBRIDGE-ZINC02472969

 MMsINC code: MMs00709954
Type: Neutral
Formula: C15H21NO
SMILES:   OC(C#CCN(Cc1ccccc1)C(C)C)C
InChI:   InChI=1/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3/t14-/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)=55.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.96366  SlogP: 2.54761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143112  Sterimol/B1: 2.40405  Sterimol/B2: 3.86847  Sterimol/B3: 5.4219
  Sterimol/B4: 6.09094  Sterimol/L: 13.9818 
 
 Surface and Volume Properties
  Accessible surface: 500.591  Positive charged surface: 323.622  Negative charged surface: 176.968  Volume: 258.75
  Hydrophobic surface: 366.687  Hydrophilic surface: 133.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00709955
CHEMBRIDGE-ZINC02472969