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


PUBCHEM-ZINC02982639

 MMsINC code: MMs02973993
Type: Neutral
Formula: C19H21BrN2O2
SMILES:   Brc1ccc(NC(=O)c2ccc(cc2)CN2CCOCC2)cc1C
InChI:   InChI=1/C19H21BrN2O2/c1-14-12-17(6-7-18(14)20)21-19(23)16-4-2-15(3-5-16)13-22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)

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)=103.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.293 g/mol  logS: -4.76866  SlogP: 4.10842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324337  Sterimol/B1: 2.5457  Sterimol/B2: 3.18188  Sterimol/B3: 3.72491
  Sterimol/B4: 6.09289  Sterimol/L: 19.9838 
 
 Surface and Volume Properties
  Accessible surface: 613.076  Positive charged surface: 375.916  Negative charged surface: 237.16  Volume: 342.125
  Hydrophobic surface: 555.362  Hydrophilic surface: 57.714
 
 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


MMs02973994
PUBCHEM-ZINC02982639