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


CHEMBRIDGE-ZINC02311929

 MMsINC code: MMs00706908
Type: Neutral
Formula: C25H30Br2N2O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CC2(CCC(C1)C2(C)C)C
InChI:   InChI=1/C25H30Br2N2O/c1-24(2)16-8-9-25(24,3)15-28(12-16)13-19(30)14-29-22-6-4-17(26)10-20(22)21-11-18(27)5-7-23(21)29/h4-7,10-11,16,19,30H,8-9,12-15H2,1-3H3/t16-,19+,25+/m1/s1

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)=129.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.336 g/mol  logS: -7.57946  SlogP: 6.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893565  Sterimol/B1: 3.1547  Sterimol/B2: 4.99983  Sterimol/B3: 5.07623
  Sterimol/B4: 7.88553  Sterimol/L: 17.1616 
 
 Surface and Volume Properties
  Accessible surface: 712.837  Positive charged surface: 356.046  Negative charged surface: 346.609  Volume: 449.875
  Hydrophobic surface: 645.167  Hydrophilic surface: 67.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00706909
CHEMBRIDGE-ZINC02311929