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


CHEMBRIDGE-ZINC04821345

 MMsINC code: MMs00793540
Type: Neutral
Formula: C18H19BrN2O4
SMILES:   Brc1cc(ccc1)/C(=N/OC(=O)c1cc(OCC)c(OCC)cc1)/N
InChI:   InChI=1/C18H19BrN2O4/c1-3-23-15-9-8-13(11-16(15)24-4-2)18(22)25-21-17(20)12-6-5-7-14(19)10-12/h5-11H,3-4H2,1-2H3,(H2,20,21)

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)=116.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.264 g/mol  logS: -5.7738  SlogP: 3.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607603  Sterimol/B1: 2.37666  Sterimol/B2: 2.38291  Sterimol/B3: 2.55833
  Sterimol/B4: 9.13037  Sterimol/L: 18.7205 
 
 Surface and Volume Properties
  Accessible surface: 664.386  Positive charged surface: 369.377  Negative charged surface: 295.01  Volume: 345.625
  Hydrophobic surface: 505.959  Hydrophilic surface: 158.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.