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


PUBCHEM-ZINC02012037

 MMsINC code: MMs02849794
Type: Neutral
Formula: C17H19NO
SMILES:   O1C(c2c(cccc2)C1CN(C)C)c1ccccc1
InChI:   InChI=1/C17H19NO/c1-18(2)12-16-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3/t16-,17-/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)=81.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -3.28927  SlogP: 3.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158085  Sterimol/B1: 2.41877  Sterimol/B2: 2.45238  Sterimol/B3: 5.21995
  Sterimol/B4: 8.07584  Sterimol/L: 13.2214 
 
 Surface and Volume Properties
  Accessible surface: 509.144  Positive charged surface: 351.413  Negative charged surface: 157.731  Volume: 269.375
  Hydrophobic surface: 498.746  Hydrophilic surface: 10.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02849795
PUBCHEM-ZINC02012037