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PUBCHEM-ZINC06446148

 MMsINC code: MMs03737718
Type: Neutral
Formula: C29H26Br2N2O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C29H26Br2N2O/c30-23-11-13-28-26(15-23)27-16-24(31)12-14-29(27)33(28)20-25(34)19-32(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-16,25,34H,17-20H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.348 g/mol  logS: -8.8274  SlogP: 8.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140299  Sterimol/B1: 3.83896  Sterimol/B2: 5.42093  Sterimol/B3: 6.22834
  Sterimol/B4: 6.61381  Sterimol/L: 17.5634 
 
 Surface and Volume Properties
  Accessible surface: 750.498  Positive charged surface: 341.221  Negative charged surface: 400.296  Volume: 491.75
  Hydrophobic surface: 722.701  Hydrophilic surface: 27.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03737719
PUBCHEM-ZINC06446148