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PUBCHEM-ZINC05735371

 MMsINC code: MMs03365352
Type: Ionized
Formula: C19H24NO+
SMILES:   OC(C([NH+](C\C=C/c1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-16(19(21)18-13-7-4-8-14-18)20(2)15-9-12-17-10-5-3-6-11-17/h3-14,16,19,21H,15H2,1-2H3/p+1/b12-9-/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.407 g/mol  logS: -3.63033  SlogP: 2.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183139  Sterimol/B1: 2.19037  Sterimol/B2: 3.94193  Sterimol/B3: 5.64618
  Sterimol/B4: 6.79978  Sterimol/L: 14.2081 
 
 Surface and Volume Properties
  Accessible surface: 531.058  Positive charged surface: 367.878  Negative charged surface: 163.18  Volume: 315.125
  Hydrophobic surface: 473.44  Hydrophilic surface: 57.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03365351
PUBCHEM-ZINC05735371