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


CHEMBRIDGE-ZINC02944649

 MMsINC code: MMs00742929
Type: Neutral
Formula: C14H17BrN2O3
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)NCCCO)cc1
InChI:   InChI=1/C14H17BrN2O3/c15-11-2-4-12(5-3-11)17-9-10(8-13(17)19)14(20)16-6-1-7-18/h2-5,10,18H,1,6-9H2,(H,16,20)/t10-/m0/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)=34.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.205 g/mol  logS: -2.53041  SlogP: 1.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193904  Sterimol/B1: 2.74363  Sterimol/B2: 3.23226  Sterimol/B3: 3.3807
  Sterimol/B4: 5.13627  Sterimol/L: 19.8364 
 
 Surface and Volume Properties
  Accessible surface: 552.11  Positive charged surface: 322.455  Negative charged surface: 229.655  Volume: 279
  Hydrophobic surface: 422.766  Hydrophilic surface: 129.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.