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


PUBCHEM-ZINC05162503

 MMsINC code: MMs03217984
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CC(O)CNCC1Nc2c(CC1)cccc2)c1ccccc1
InChI:   InChI=1/C19H24N2O2/c22-17(14-23-18-7-2-1-3-8-18)13-20-12-16-11-10-15-6-4-5-9-19(15)21-16/h1-9,16-17,20-22H,10-14H2/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)=84.3371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.9761  SlogP: 2.44277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261153  Sterimol/B1: 2.45559  Sterimol/B2: 4.39286  Sterimol/B3: 4.73745
  Sterimol/B4: 4.94433  Sterimol/L: 20.1684 
 
 Surface and Volume Properties
  Accessible surface: 618.691  Positive charged surface: 414.768  Negative charged surface: 203.923  Volume: 323.25
  Hydrophobic surface: 545.151  Hydrophilic surface: 73.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03217985
PUBCHEM-ZINC05162503