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PUBCHEM-ZINC06168574

 MMsINC code: MMs03577060
Type: Neutral
Formula: C27H30BrN2O2+
SMILES:   Brc1cc2[nH]c([n+](c2cc1)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)-c1
ccccc1O
InChI:   InChI=1/C27H29BrN2O2/c1-26(2,3)19-14-17(15-20(24(19)32)27(4,5)6)30-22-12-11-16(28)13-21(22)29-25(30)18-9-7-8-10-23(18)31/h7-15H,1-6H3,(H2,29,31,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.453 g/mol  logS: -9.96247  SlogP: 6.8803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366198  Sterimol/B1: 3.08652  Sterimol/B2: 3.10487  Sterimol/B3: 6.9149
  Sterimol/B4: 9.7624  Sterimol/L: 13.8677 
 
 Surface and Volume Properties
  Accessible surface: 697.24  Positive charged surface: 398.339  Negative charged surface: 298.901  Volume: 453.5
  Hydrophobic surface: 518.215  Hydrophilic surface: 179.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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
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Ions/Tautomers related molecules: no related molecules available.