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


PUBCHEM-ZINC07060011

 MMsINC code: MMs03910914
Type: Neutral
Formula: C22H18BrFN2O
SMILES:   Brc1ccc(N2N=C(CC2c2ccc(OC)cc2)c2ccccc2F)cc1
InChI:   InChI=1/C22H18BrFN2O/c1-27-18-12-6-15(7-13-18)22-14-21(19-4-2-3-5-20(19)24)25-26(22)17-10-8-16(23)9-11-17/h2-13,22H,14H2,1H3/t22-/m1/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)=109.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.301 g/mol  logS: -6.6157  SlogP: 6.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156279  Sterimol/B1: 1.969  Sterimol/B2: 2.11081  Sterimol/B3: 6.26925
  Sterimol/B4: 10.9832  Sterimol/L: 15.3885 
 
 Surface and Volume Properties
  Accessible surface: 646.677  Positive charged surface: 343.402  Negative charged surface: 303.275  Volume: 365.25
  Hydrophobic surface: 626.098  Hydrophilic surface: 20.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.