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PUBCHEM-ZINC04566136

 MMsINC code: MMs03135172
Type: Neutral
Formula: C24H21NO2
SMILES:   O1CCNCCOc2c(-c3c4c(ccc13)cccc4)c1c(cc2)cccc1
InChI:   InChI=1/C24H21NO2/c1-3-7-19-17(5-1)9-11-21-23(19)24-20-8-4-2-6-18(20)10-12-22(24)27-16-14-25-13-15-26-21/h1-12,25H,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -7.58356  SlogP: 5.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125802  Sterimol/B1: 2.33083  Sterimol/B2: 3.03365  Sterimol/B3: 4.91839
  Sterimol/B4: 9.47471  Sterimol/L: 13.1115 
 
 Surface and Volume Properties
  Accessible surface: 559.924  Positive charged surface: 352.804  Negative charged surface: 189.333  Volume: 346.5
  Hydrophobic surface: 533.116  Hydrophilic surface: 26.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03135173
PUBCHEM-ZINC04566136