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PUBCHEM-ZINC06212147

 MMsINC code: MMs03616615
Type: Neutral
Formula: C27H30BrN2O+
SMILES:   Brc1cc(ccc1)-c1[n+](c2c([nH]1)cccc2)-c1cc(C(C)(C)C)c(O)c(c1)
C(C)(C)C
InChI:   InChI=1/C27H29BrN2O/c1-26(2,3)20-15-19(16-21(24(20)31)27(4,5)6)30-23-13-8-7-12-22(23)29-25(30)17-10-9-11-18(28)14-17/h7-16,31H,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.454 g/mol  logS: -10.3244  SlogP: 7.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389954  Sterimol/B1: 2.51161  Sterimol/B2: 4.11681  Sterimol/B3: 8.07959
  Sterimol/B4: 8.2315  Sterimol/L: 13.1452 
 
 Surface and Volume Properties
  Accessible surface: 669.678  Positive charged surface: 386.471  Negative charged surface: 283.208  Volume: 447
  Hydrophobic surface: 524.823  Hydrophilic surface: 144.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.