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


CHEMDIV-ZINC02469828

 MMsINC code: MMs00879130
Type: Neutral
Formula: C17H19BrN2O
SMILES:   Brc1cc2c(nc(C)c(CN(CC=C)CC=C)c2O)cc1
InChI:   InChI=1/C17H19BrN2O/c1-4-8-20(9-5-2)11-15-12(3)19-16-7-6-13(18)10-14(16)17(15)21/h4-7,10H,1-2,8-9,11H2,3H3,(H,19,21)

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)=88.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.256 g/mol  logS: -3.87916  SlogP: 4.45172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968767  Sterimol/B1: 2.1894  Sterimol/B2: 3.29036  Sterimol/B3: 3.92607
  Sterimol/B4: 8.47323  Sterimol/L: 15.1457 
 
 Surface and Volume Properties
  Accessible surface: 542.969  Positive charged surface: 289.733  Negative charged surface: 248.206  Volume: 308.25
  Hydrophobic surface: 428.896  Hydrophilic surface: 114.073
 
 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


MMs00879131
CHEMDIV-ZINC02469828