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


ASINEX-ZINC04115202

 MMsINC code: MMs00304654
Type: Neutral
Formula: C20H18BrN3O
SMILES:   Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cc(cc3)C)c(OC(C)C)cc1
InChI:   InChI=1/C20H18BrN3O/c1-12(2)25-19-7-5-16(21)10-14(19)9-15(11-22)20-23-17-6-4-13(3)8-18(17)24-20/h4-10,12H,1-3H3,(H,23,24)/b15-9+

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)=90.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.288 g/mol  logS: -6.53975  SlogP: 5.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373618  Sterimol/B1: 2.54054  Sterimol/B2: 3.17186  Sterimol/B3: 4.3979
  Sterimol/B4: 8.92148  Sterimol/L: 16.2695 
 
 Surface and Volume Properties
  Accessible surface: 639.544  Positive charged surface: 336.196  Negative charged surface: 303.348  Volume: 348.75
  Hydrophobic surface: 512.501  Hydrophilic surface: 127.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.