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


PUBCHEM-ZINC01447710

 MMsINC code: MMs02806595
Type: Neutral
Formula: C22H21BrN4O2
SMILES:   Brc1ccc(-n2cc(c3c2ncnc3NCC(OC)OC)-c2ccccc2)cc1
InChI:   InChI=1/C22H21BrN4O2/c1-28-19(29-2)12-24-21-20-18(15-6-4-3-5-7-15)13-27(22(20)26-14-25-21)17-10-8-16(23)9-11-17/h3-11,13-14,19H,12H2,1-2H3,(H,24,25,26)

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)=116.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.34 g/mol  logS: -7.32307  SlogP: 4.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643775  Sterimol/B1: 2.44513  Sterimol/B2: 5.40279  Sterimol/B3: 5.53143
  Sterimol/B4: 6.30485  Sterimol/L: 18.7228 
 
 Surface and Volume Properties
  Accessible surface: 673.053  Positive charged surface: 416.888  Negative charged surface: 251.442  Volume: 396.375
  Hydrophobic surface: 593.294  Hydrophilic surface: 79.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.