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


CHEMDIV-ZINC06748346

 MMsINC code: MMs01010689
Type: Neutral
Formula: C18H18BrN3
SMILES:   Brc1ccc(NCc2cn[nH]c2-c2ccc(cc2)C)cc1C
InChI:   InChI=1/C18H18BrN3/c1-12-3-5-14(6-4-12)18-15(11-21-22-18)10-20-16-7-8-17(19)13(2)9-16/h3-9,11,20H,10H2,1-2H3,(H,21,22)

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)=75.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.267 g/mol  logS: -5.50524  SlogP: 5.33454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122361  Sterimol/B1: 1.99957  Sterimol/B2: 4.06936  Sterimol/B3: 4.20286
  Sterimol/B4: 9.92181  Sterimol/L: 14.632 
 
 Surface and Volume Properties
  Accessible surface: 575.031  Positive charged surface: 310.084  Negative charged surface: 264.947  Volume: 318.75
  Hydrophobic surface: 498.423  Hydrophilic surface: 76.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.