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


NANOSIN-ZINC04427818

 MMsINC code: MMs02207312
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+/m0/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)=128.008 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: 0.102141  Sterimol/B1: 2.4854  Sterimol/B2: 5.59098  Sterimol/B3: 6.42475
  Sterimol/B4: 6.48066  Sterimol/L: 17.5817 
 
 Surface and Volume Properties
  Accessible surface: 713.582  Positive charged surface: 355.363  Negative charged surface: 347.491  Volume: 447
  Hydrophobic surface: 644.237  Hydrophilic surface: 69.345
 
 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


MMs02207313
NANOSIN-ZINC04427818