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


ENAMINE-ZINC05524323

 MMsINC code: MMs01620040
Type: Neutral
Formula: C18H23BrN2O3
SMILES:   Brc1ccc(cc1)\C=C(\NC(=O)C(C)(C)C)/C(=O)N1CCOCC1
InChI:   InChI=1/C18H23BrN2O3/c1-18(2,3)17(23)20-15(12-13-4-6-14(19)7-5-13)16(22)21-8-10-24-11-9-21/h4-7,12H,8-11H2,1-3H3,(H,20,23)/b15-12-

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)=122.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.297 g/mol  logS: -4.1635  SlogP: 2.8111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124521  Sterimol/B1: 2.10533  Sterimol/B2: 3.2942  Sterimol/B3: 4.50018
  Sterimol/B4: 10.3135  Sterimol/L: 14.6912 
 
 Surface and Volume Properties
  Accessible surface: 591.055  Positive charged surface: 352.192  Negative charged surface: 238.863  Volume: 345
  Hydrophobic surface: 493.192  Hydrophilic surface: 97.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.