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PUBCHEM-ZINC01843591

 MMsINC code: MMs02822637
Type: Ionized
Formula: C18H24NO2+
SMILES:   O(C)c1cc(O)ccc1C[NH2+]C(Cc1ccccc1)(C)C
InChI:   InChI=1/C18H23NO2/c1-18(2,12-14-7-5-4-6-8-14)19-13-15-9-10-16(20)11-17(15)21-3/h4-11,19-20H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -3.27321  SlogP: 2.75187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672756  Sterimol/B1: 2.25002  Sterimol/B2: 4.38489  Sterimol/B3: 4.86636
  Sterimol/B4: 5.01323  Sterimol/L: 17.2225 
 
 Surface and Volume Properties
  Accessible surface: 556.217  Positive charged surface: 374.481  Negative charged surface: 181.736  Volume: 308.75
  Hydrophobic surface: 467.033  Hydrophilic surface: 89.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02822636
PUBCHEM-ZINC01843591