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


ENAMINE-ZINC03593181

 MMsINC code: MMs01519381
Type: Neutral
Formula: C19H20BrN3O3
SMILES:   Brc1cc(ccc1)C1(NC(=O)N(CC(=O)c2cc(n(C)c2C)C)C1=O)C
InChI:   InChI=1/C19H20BrN3O3/c1-11-8-15(12(2)22(11)4)16(24)10-23-17(25)19(3,21-18(23)26)13-6-5-7-14(20)9-13/h5-9H,10H2,1-4H3,(H,21,26)/t19-/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)=57.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.291 g/mol  logS: -4.28325  SlogP: 3.72504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713451  Sterimol/B1: 3.38876  Sterimol/B2: 4.31915  Sterimol/B3: 4.78227
  Sterimol/B4: 6.88205  Sterimol/L: 15.7751 
 
 Surface and Volume Properties
  Accessible surface: 634.943  Positive charged surface: 341.295  Negative charged surface: 293.648  Volume: 357.375
  Hydrophobic surface: 502.587  Hydrophilic surface: 132.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.