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


PUBCHEM-ZINC02047081

 MMsINC code: MMs02865256
Type: Neutral
Formula: C19H24N2O2
SMILES:   Oc1cc(O)ccc1\C(=N/CCN(CC)CC)\c1ccccc1
InChI:   InChI=1/C19H24N2O2/c1-3-21(4-2)13-12-20-19(15-8-6-5-7-9-15)17-11-10-16(22)14-18(17)23/h5-11,14,22-23H,3-4,12-13H2,1-2H3/b20-19-

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)=106.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.38087  SlogP: 3.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909307  Sterimol/B1: 2.65764  Sterimol/B2: 4.61987  Sterimol/B3: 6.1188
  Sterimol/B4: 6.39702  Sterimol/L: 15.0804 
 
 Surface and Volume Properties
  Accessible surface: 585.532  Positive charged surface: 386.788  Negative charged surface: 198.744  Volume: 325.5
  Hydrophobic surface: 452.358  Hydrophilic surface: 133.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02865257
PUBCHEM-ZINC02047081