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


CHEMBRIDGE-ZINC02863726

 MMsINC code: MMs00728886
Type: Neutral
Formula: C19H21NO2
SMILES:   O(CC)c1cc(ccc1OCC#C)CNCc1ccccc1
InChI:   InChI=1/C19H21NO2/c1-3-12-22-18-11-10-17(13-19(18)21-4-2)15-20-14-16-8-6-5-7-9-16/h1,5-11,13,20H,4,12,14-15H2,2H3

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)=70.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -4.2399  SlogP: 3.91991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950679  Sterimol/B1: 2.4599  Sterimol/B2: 3.7034  Sterimol/B3: 4.46573
  Sterimol/B4: 8.31827  Sterimol/L: 17.878 
 
 Surface and Volume Properties
  Accessible surface: 628.062  Positive charged surface: 380.26  Negative charged surface: 247.802  Volume: 313.875
  Hydrophobic surface: 537.168  Hydrophilic surface: 90.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00728887
CHEMBRIDGE-ZINC02863726