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PUBCHEM-ZINC03741382

 MMsINC code: MMs03066877
Type: Ionized
Formula: C19H22BrN2O+
SMILES:   Brc1c2[nH]c(-c3ccc(OC)cc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C19H21BrN2O/c1-23-14-10-8-13(9-11-14)18-15(5-2-3-12-21)16-6-4-7-17(20)19(16)22-18/h4,6-11,22H,2-3,5,12,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.302 g/mol  logS: -5.31627  SlogP: 4.17057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102185  Sterimol/B1: 2.98876  Sterimol/B2: 4.47449  Sterimol/B3: 7.0117
  Sterimol/B4: 8.0837  Sterimol/L: 15.6716 
 
 Surface and Volume Properties
  Accessible surface: 626.909  Positive charged surface: 410.637  Negative charged surface: 211.643  Volume: 340
  Hydrophobic surface: 522.287  Hydrophilic surface: 104.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03066876
PUBCHEM-ZINC03741382