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


PUBCHEM-ZINC05700579

 MMsINC code: MMs03353056
Type: Neutral
Formula: C19H21NO2
SMILES:   O1C2c3c(cccc3)C1(c1c(cccc1)C2O)CCCNC
InChI:   InChI=1/C19H21NO2/c1-20-12-6-11-19-15-9-4-2-7-13(15)17(21)18(22-19)14-8-3-5-10-16(14)19/h2-5,7-10,17-18,20-21H,6,11-12H2,1H3/t17-,18-,19-/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)=106.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -3.48172  SlogP: 3.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173691  Sterimol/B1: 3.9934  Sterimol/B2: 4.45761  Sterimol/B3: 4.49482
  Sterimol/B4: 6.29797  Sterimol/L: 14.4529 
 
 Surface and Volume Properties
  Accessible surface: 539.681  Positive charged surface: 378.927  Negative charged surface: 160.753  Volume: 297.125
  Hydrophobic surface: 466.085  Hydrophilic surface: 73.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03353057
PUBCHEM-ZINC05700579