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


NCID-ZINC04428569

 MMsINC code: MMs02386885
Type: Neutral
Formula: C28H36BrNO
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)CN(CCCCCC)CCCCCC)cccc2
InChI:   InChI=1/C28H36BrNO/c1-3-5-7-11-17-30(18-12-8-6-4-2)21-28(31)23-16-15-22-20-27(29)25-14-10-9-13-24(25)26(22)19-23/h9-10,13-16,19-20H,3-8,11-12,17-18,21H2,1-2H3

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)=100.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.506 g/mol  logS: -10.5831  SlogP: 8.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653241  Sterimol/B1: 2.09844  Sterimol/B2: 3.17851  Sterimol/B3: 5.32464
  Sterimol/B4: 15.124  Sterimol/L: 18.8959 
 
 Surface and Volume Properties
  Accessible surface: 835.607  Positive charged surface: 517.117  Negative charged surface: 298.292  Volume: 473.375
  Hydrophobic surface: 762.772  Hydrophilic surface: 72.835
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02386886
NCID-ZINC04428569