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


PUBCHEM-ZINC02838262

 MMsINC code: MMs02934606
Type: Neutral
Formula: C23H21BrN4O3
SMILES:   Brc1cc(OCc2ccc(cc2)C)c(OC)cc1C1c2c(OC(N)=C1C#N)n[nH]c2C
InChI:   InChI=1/C23H21BrN4O3/c1-12-4-6-14(7-5-12)11-30-19-9-17(24)15(8-18(19)29-3)21-16(10-25)22(26)31-23-20(21)13(2)27-28-23/h4-9,21H,11,26H2,1-3H3,(H,27,28)/t21-/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)=118.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.35 g/mol  logS: -6.78111  SlogP: 4.86122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103069  Sterimol/B1: 4.25537  Sterimol/B2: 4.67828  Sterimol/B3: 5.78857
  Sterimol/B4: 5.83198  Sterimol/L: 17.9125 
 
 Surface and Volume Properties
  Accessible surface: 710.646  Positive charged surface: 405.365  Negative charged surface: 305.281  Volume: 407.625
  Hydrophobic surface: 503.404  Hydrophilic surface: 207.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.