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ENAMINE-ZINC03405934

 MMsINC code: MMs01422754
Type: Neutral
Formula: C21H23BrNO3+
SMILES:   Brc1cc2c(cc1)c(C[NH+](Cc1cc(OC)c(OC)cc1)C)c(O)cc2
InChI:   InChI=1/C21H22BrNO3/c1-23(12-14-4-9-20(25-2)21(10-14)26-3)13-18-17-7-6-16(22)11-15(17)5-8-19(18)24/h4-11,24H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.323 g/mol  logS: -5.70692  SlogP: 4.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689954  Sterimol/B1: 2.47236  Sterimol/B2: 3.28585  Sterimol/B3: 4.5216
  Sterimol/B4: 8.78839  Sterimol/L: 15.6019 
 
 Surface and Volume Properties
  Accessible surface: 651.774  Positive charged surface: 421.583  Negative charged surface: 221.841  Volume: 376.75
  Hydrophobic surface: 572.515  Hydrophilic surface: 79.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01422755
ENAMINE-ZINC03405934