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MAYBRIDGE-ZINC00128534

 MMsINC code: MMs02136770
Type: Ionized
Formula: C19H25N2O+
SMILES:   O(C)c1ccc(NC2CC[NH+](CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C19H24N2O/c1-22-19-9-7-17(8-10-19)20-18-11-13-21(14-12-18)15-16-5-3-2-4-6-16/h2-10,18,20H,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.4255  SlogP: 2.621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068263  Sterimol/B1: 3.00003  Sterimol/B2: 3.51317  Sterimol/B3: 4.17884
  Sterimol/B4: 6.3838  Sterimol/L: 18.254 
 
 Surface and Volume Properties
  Accessible surface: 593.003  Positive charged surface: 431.825  Negative charged surface: 161.178  Volume: 319.125
  Hydrophobic surface: 551.826  Hydrophilic surface: 41.177
 
 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:


MMs02136769
MAYBRIDGE-ZINC00128534