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


ASINEX-ZINC00858876

 MMsINC code: MMs00196457
Type: Neutral
Formula: C19H17BrN2O
SMILES:   Brc1ccc(NC(=O)c2c3c(nc(CC)c2C)cccc3)cc1
InChI:   InChI=1/C19H17BrN2O/c1-3-16-12(2)18(15-6-4-5-7-17(15)22-16)19(23)21-14-10-8-13(20)9-11-14/h4-11H,3H2,1-2H3,(H,21,23)

Download   format file 
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)=86.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.262 g/mol  logS: -5.70943  SlogP: 5.12039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793607  Sterimol/B1: 2.3818  Sterimol/B2: 2.40313  Sterimol/B3: 4.65
  Sterimol/B4: 8.88203  Sterimol/L: 15.8415 
 
 Surface and Volume Properties
  Accessible surface: 583.056  Positive charged surface: 284.712  Negative charged surface: 293.681  Volume: 322.25
  Hydrophobic surface: 511.691  Hydrophilic surface: 71.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.