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PUBCHEM-ZINC02824026

 MMsINC code: MMs02932720
Type: Neutral
Formula: C18H23NO
SMILES:   O(CCNCCc1ccccc1)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.66596  SlogP: 3.51451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302671  Sterimol/B1: 2.56837  Sterimol/B2: 3.91704  Sterimol/B3: 4.18283
  Sterimol/B4: 4.56975  Sterimol/L: 19.0805 
 
 Surface and Volume Properties
  Accessible surface: 584.62  Positive charged surface: 385.245  Negative charged surface: 199.375  Volume: 298.75
  Hydrophobic surface: 573.391  Hydrophilic surface: 11.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02932721
PUBCHEM-ZINC02824026