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


NCID-ZINC01729647

 MMsINC code: MMs02352784
Type: Neutral
Formula: C22H24BrNO
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)CN(CCC)CCC)cccc2
InChI:   InChI=1/C22H24BrNO/c1-3-11-24(12-4-2)15-22(25)17-10-9-16-14-21(23)19-8-6-5-7-18(19)20(16)13-17/h5-10,13-14H,3-4,11-12,15H2,1-2H3

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)=99.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.344 g/mol  logS: -7.49179  SlogP: 6.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671192  Sterimol/B1: 2.15216  Sterimol/B2: 2.46067  Sterimol/B3: 5.13604
  Sterimol/B4: 7.92571  Sterimol/L: 17.2688 
 
 Surface and Volume Properties
  Accessible surface: 651.833  Positive charged surface: 349.886  Negative charged surface: 279.673  Volume: 368
  Hydrophobic surface: 580.37  Hydrophilic surface: 71.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02352785
NCID-ZINC01729647