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PUBCHEM-ZINC02020959

 MMsINC code: MMs02856257
Type: Ionized
Formula: C18H24NO+
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CC[NH+](C)C
InChI:   InChI=1/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.6164  SlogP: 2.34102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206503  Sterimol/B1: 2.47015  Sterimol/B2: 3.54901  Sterimol/B3: 4.33865
  Sterimol/B4: 10.4338  Sterimol/L: 13.359 
 
 Surface and Volume Properties
  Accessible surface: 566.615  Positive charged surface: 412.671  Negative charged surface: 153.945  Volume: 304.125
  Hydrophobic surface: 517.378  Hydrophilic surface: 49.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02856256
PUBCHEM-ZINC02020959