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


ENAMINE-ZINC06600522

 MMsINC code: MMs01682819
Type: Neutral
Formula: C19H22BrNO2
SMILES:   Brc1cc(ccc1OCC=C)CNCCc1ccc(OC)cc1
InChI:   InChI=1/C19H22BrNO2/c1-3-12-23-19-9-6-16(13-18(19)20)14-21-11-10-15-4-7-17(22-2)8-5-15/h3-9,13,21H,1,10-12,14H2,2H3

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)=76.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.294 g/mol  logS: -4.64213  SlogP: 4.62117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235379  Sterimol/B1: 3.25561  Sterimol/B2: 3.43429  Sterimol/B3: 4.63223
  Sterimol/B4: 5.17316  Sterimol/L: 22.5874 
 
 Surface and Volume Properties
  Accessible surface: 666.872  Positive charged surface: 397.792  Negative charged surface: 269.08  Volume: 345.625
  Hydrophobic surface: 574.188  Hydrophilic surface: 92.684
 
 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


MMs01682820
ENAMINE-ZINC06600522