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


CHEMBRIDGE-ZINC04841231

 MMsINC code: MMs00798407
Type: Neutral
Formula: C20H21BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1C
InChI:   InChI=1/C20H21BrN2O2/c1-14-7-4-5-12-23(14)20(25)17-10-2-3-11-18(17)22-19(24)15-8-6-9-16(21)13-15/h2-3,6,8-11,13-14H,4-5,7,12H2,1H3,(H,22,24)/t14-/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)=116.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.304 g/mol  logS: -5.56676  SlogP: 4.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096483  Sterimol/B1: 2.45363  Sterimol/B2: 3.85408  Sterimol/B3: 5.2895
  Sterimol/B4: 9.05198  Sterimol/L: 14.7643 
 
 Surface and Volume Properties
  Accessible surface: 594.767  Positive charged surface: 324.952  Negative charged surface: 269.815  Volume: 347.25
  Hydrophobic surface: 531.344  Hydrophilic surface: 63.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.