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


PUBCHEM-ZINC02003160

 MMsINC code: MMs02844769
Type: Neutral
Formula: C16H19NO
SMILES:   OC(C(NCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(16(18)15-10-6-3-7-11-15)17-12-14-8-4-2-5-9-14/h2-11,13,16-18H,12H2,1H3/t13-,16-/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)=70.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.01795  SlogP: 3.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493624  Sterimol/B1: 2.14688  Sterimol/B2: 2.5117  Sterimol/B3: 4.4116
  Sterimol/B4: 5.60082  Sterimol/L: 16.3311 
 
 Surface and Volume Properties
  Accessible surface: 500.734  Positive charged surface: 291.449  Negative charged surface: 209.285  Volume: 258.5
  Hydrophobic surface: 432.505  Hydrophilic surface: 68.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02844770
PUBCHEM-ZINC02003160