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PUBCHEM-ZINC02824026

 MMsINC code: MMs02932721
Type: Ionized
Formula: C18H24NO+
SMILES:   O(CC[NH2+]CCc1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C18H23NO/c1-15-8-9-18(16(2)14-15)20-13-12-19-11-10-17-6-4-3-5-7-17/h3-9,14,19H,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.64157  SlogP: 2.48831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344179  Sterimol/B1: 2.57874  Sterimol/B2: 3.87907  Sterimol/B3: 4.14867
  Sterimol/B4: 5.09939  Sterimol/L: 18.9878 
 
 Surface and Volume Properties
  Accessible surface: 587.876  Positive charged surface: 398.36  Negative charged surface: 189.516  Volume: 302.625
  Hydrophobic surface: 560.679  Hydrophilic surface: 27.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02932720
PUBCHEM-ZINC02824026