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PUBCHEM-ZINC03686965

 MMsINC code: MMs03041749
Type: Ionized
Formula: C19H22BrN2O+
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C19H21BrN2O/c1-23-15-8-9-18-17(12-15)16(7-2-3-10-21)19(22-18)13-5-4-6-14(20)11-13/h4-6,8-9,11-12,22H,2-3,7,10,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0226 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: 0.0847348  Sterimol/B1: 3.59301  Sterimol/B2: 4.76266  Sterimol/B3: 4.82375
  Sterimol/B4: 7.13842  Sterimol/L: 14.8738 
 
 Surface and Volume Properties
  Accessible surface: 634.857  Positive charged surface: 407.835  Negative charged surface: 221.633  Volume: 340.625
  Hydrophobic surface: 520.989  Hydrophilic surface: 113.868
 
 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:


MMs03041748
PUBCHEM-ZINC03686965