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


ENAMINE-ZINC03268903

 MMsINC code: MMs01341283
Type: Neutral
Formula: C23H21BrN4O7
SMILES:   Brc1ccc(NC(=O)COc2ccccc2C(OCC(=O)C=2C(=O)N(C)C(=O)N(C)C=2N)=
O)cc1
InChI:   InChI=1/C23H21BrN4O7/c1-27-20(25)19(21(31)28(2)23(27)33)16(29)11-35-22(32)15-5-3-4-6-17(15)34-12-18(30)26-14-9-7-13(24)8-10-14/h3-10H,11-12,25H2,1-2H3,(H,26,30)

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)=103.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.346 g/mol  logS: -5.9014  SlogP: 1.8866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01005  Sterimol/B1: 2.81283  Sterimol/B2: 3.01225  Sterimol/B3: 7.14999
  Sterimol/B4: 8.56977  Sterimol/L: 20.7469 
 
 Surface and Volume Properties
  Accessible surface: 794.601  Positive charged surface: 481.132  Negative charged surface: 313.469  Volume: 440.25
  Hydrophobic surface: 581.084  Hydrophilic surface: 213.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.