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


CHEMBLOCK-ZINC03623301

 MMsINC code: MMs00538453
Type: Neutral
Formula: C20H21BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C20H21BrN2O3/c1-13-11-23(12-14(2)26-13)20(25)17-5-3-4-6-18(17)22-19(24)15-7-9-16(21)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)/t13-,14-/m1/s1

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)=122.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.303 g/mol  logS: -5.4313  SlogP: 3.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946286  Sterimol/B1: 2.58622  Sterimol/B2: 3.30522  Sterimol/B3: 4.83922
  Sterimol/B4: 10.1977  Sterimol/L: 14.8022 
 
 Surface and Volume Properties
  Accessible surface: 623.255  Positive charged surface: 330.166  Negative charged surface: 293.089  Volume: 359.625
  Hydrophobic surface: 520.836  Hydrophilic surface: 102.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.