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PUBCHEM-ZINC01533388

 MMsINC code: MMs02813825
Type: Ionized
Formula: C24H23BrNO+
SMILES:   Brc1ccc(cc1)C(=O)c1ccc(cc1)-c1ccc(cc1)C[NH+](CC=C)C
InChI:   InChI=1/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.358 g/mol  logS: -7.31775  SlogP: 4.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336937  Sterimol/B1: 2.15942  Sterimol/B2: 4.12959  Sterimol/B3: 4.90645
  Sterimol/B4: 6.21188  Sterimol/L: 20.834 
 
 Surface and Volume Properties
  Accessible surface: 708.936  Positive charged surface: 381.656  Negative charged surface: 322.063  Volume: 397.25
  Hydrophobic surface: 595.362  Hydrophilic surface: 113.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02813824
PUBCHEM-ZINC01533388