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PUBCHEM-ZINC05973720

 MMsINC code: MMs03469323
Type: Ionized
Formula: C18H24NO+
SMILES:   O(CCCC)c1ccc(cc1)C([NH3+])Cc1ccccc1
InChI:   InChI=1/C18H23NO/c1-2-3-13-20-17-11-9-16(10-12-17)18(19)14-15-7-5-4-6-8-15/h4-12,18H,2-3,13-14,19H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.94936  SlogP: 3.48667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309796  Sterimol/B1: 2.83903  Sterimol/B2: 3.54828  Sterimol/B3: 4.15626
  Sterimol/B4: 4.66479  Sterimol/L: 20.1019 
 
 Surface and Volume Properties
  Accessible surface: 582.14  Positive charged surface: 402.585  Negative charged surface: 179.555  Volume: 301.375
  Hydrophobic surface: 502.945  Hydrophilic surface: 79.195
 
 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:


MMs03469322
PUBCHEM-ZINC05973720