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


PUBCHEM-ZINC02017297

 MMsINC code: MMs02853111
Type: Neutral
Formula: C16H24N2O
SMILES:   O(C)c1cc2c([nH]cc2CC(CNC(C)C)C)cc1
InChI:   InChI=1/C16H24N2O/c1-11(2)17-9-12(3)7-13-10-18-16-6-5-14(19-4)8-15(13)16/h5-6,8,10-12,17-18H,7,9H2,1-4H3/t12-/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)=43.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.58509  SlogP: 3.35307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453579  Sterimol/B1: 3.25253  Sterimol/B2: 3.3661  Sterimol/B3: 4.70087
  Sterimol/B4: 5.64884  Sterimol/L: 15.7517 
 
 Surface and Volume Properties
  Accessible surface: 539.448  Positive charged surface: 394.102  Negative charged surface: 142.071  Volume: 282.875
  Hydrophobic surface: 414.308  Hydrophilic surface: 125.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02853112
PUBCHEM-ZINC02017297