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


CHEMBRIDGE-ZINC01153242

 MMsINC code: MMs00673125
Type: Neutral
Formula: C21H23BrN2O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)C(CC)C)cc1
InChI:   InChI=1/C21H23BrN2O2/c1-3-14(2)15-4-8-18(9-5-15)23-21(26)16-12-20(25)24(13-16)19-10-6-17(22)7-11-19/h4-11,14,16H,3,12-13H2,1-2H3,(H,23,26)/t14-,16-/m1/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)=82.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.331 g/mol  logS: -6.37462  SlogP: 4.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588434  Sterimol/B1: 2.76434  Sterimol/B2: 4.48706  Sterimol/B3: 4.69451
  Sterimol/B4: 6.74674  Sterimol/L: 19.1601 
 
 Surface and Volume Properties
  Accessible surface: 659.638  Positive charged surface: 364.864  Negative charged surface: 294.774  Volume: 369.375
  Hydrophobic surface: 553.147  Hydrophilic surface: 106.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.