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


PUBCHEM-ZINC05985245

 MMsINC code: MMs03477649
Type: Neutral
Formula: C16H18N2O
SMILES:   Oc1cc2c(cc1)C(NCC2)c1ncc(cc1)CC
InChI:   InChI=1/C16H18N2O/c1-2-11-3-6-15(18-10-11)16-14-5-4-13(19)9-12(14)7-8-17-16/h3-6,9-10,16-17,19H,2,7-8H2,1H3/t16-/m1/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)=69.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -2.28567  SlogP: 2.68014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105662  Sterimol/B1: 2.5221  Sterimol/B2: 4.8049  Sterimol/B3: 4.8972
  Sterimol/B4: 5.08822  Sterimol/L: 14.0883 
 
 Surface and Volume Properties
  Accessible surface: 495.535  Positive charged surface: 348.323  Negative charged surface: 147.212  Volume: 258.875
  Hydrophobic surface: 395.928  Hydrophilic surface: 99.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03477650
PUBCHEM-ZINC05985245