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


PUBCHEM-ZINC04020659

 MMsINC code: MMs03087638
Type: Neutral
Formula: C26H21BrN4O
SMILES:   Brc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1nc(nc(c1)C)-c1ccccc1O
InChI:   InChI=1/C26H21BrN4O/c1-17-15-25(29-26(28-17)21-9-5-6-10-24(21)32)31-23(19-7-3-2-4-8-19)16-22(30-31)18-11-13-20(27)14-12-18/h2-15,23,32H,16H2,1H3/t23-/m0/s1

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)=110.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.385 g/mol  logS: -8.12156  SlogP: 6.37132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715537  Sterimol/B1: 2.12727  Sterimol/B2: 4.19689  Sterimol/B3: 4.20159
  Sterimol/B4: 10.7211  Sterimol/L: 20.0514 
 
 Surface and Volume Properties
  Accessible surface: 724.398  Positive charged surface: 385.458  Negative charged surface: 333.348  Volume: 431.75
  Hydrophobic surface: 662.507  Hydrophilic surface: 61.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.