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


CHEMBRIDGE-ZINC01141157

 MMsINC code: MMs00669936
Type: Neutral
Formula: C18H20BrN3O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)CC
InChI:   InChI=1/C18H20BrN3O3/c1-2-17(23)22-11-9-21(10-12-22)14-6-4-3-5-13(14)20-18(24)15-7-8-16(19)25-15/h3-8H,2,9-12H2,1H3,(H,20,24)

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)=129.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.28 g/mol  logS: -4.86005  SlogP: 3.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830621  Sterimol/B1: 2.73315  Sterimol/B2: 4.525  Sterimol/B3: 6.14652
  Sterimol/B4: 7.95511  Sterimol/L: 15.6702 
 
 Surface and Volume Properties
  Accessible surface: 630.693  Positive charged surface: 363.285  Negative charged surface: 267.408  Volume: 343.625
  Hydrophobic surface: 527.981  Hydrophilic surface: 102.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.