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


IBS-ZINC05451993

 MMsINC code: MMs01948734
Type: Neutral
Formula: C16H20BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)N3CCN(CC3)CC)c2C)cc1
InChI:   InChI=1/C16H20BrN3O/c1-3-19-6-8-20(9-7-19)16(21)15-11(2)13-10-12(17)4-5-14(13)18-15/h4-5,10,18H,3,6-9H2,1-2H3

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)=57.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.26 g/mol  logS: -3.49264  SlogP: 3.01652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10008  Sterimol/B1: 3.3891  Sterimol/B2: 3.69141  Sterimol/B3: 4.8341
  Sterimol/B4: 5.0766  Sterimol/L: 17.2454 
 
 Surface and Volume Properties
  Accessible surface: 556.596  Positive charged surface: 325.69  Negative charged surface: 226.321  Volume: 303.125
  Hydrophobic surface: 477.472  Hydrophilic surface: 79.124
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01948735
IBS-ZINC05451993