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


PUBCHEM-ZINC06436996

 MMsINC code: MMs03727328
Type: Ionized
Formula: C18H20BrN4O+
SMILES:   Brc1cc2nc3c(cccc3C(=O)NCC[NH+](C)C)c(N)c2cc1
InChI:   InChI=1/C18H19BrN4O/c1-23(2)9-8-21-18(24)14-5-3-4-13-16(20)12-7-6-11(19)10-15(12)22-17(13)14/h3-7,10H,8-9H2,1-2H3,(H2,20,22)(H,21,24)/p+1

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)=78.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.289 g/mol  logS: -4.651  SlogP: 1.607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412327  Sterimol/B1: 2.44484  Sterimol/B2: 4.54099  Sterimol/B3: 6.29447
  Sterimol/B4: 7.59707  Sterimol/L: 15.398 
 
 Surface and Volume Properties
  Accessible surface: 606.872  Positive charged surface: 372.583  Negative charged surface: 222.849  Volume: 337.75
  Hydrophobic surface: 455.05  Hydrophilic surface: 151.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03727327
PUBCHEM-ZINC06436996