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PUBCHEM-ZINC05639758

 MMsINC code: MMs03331941
Type: Neutral
Formula: C24H23NO2
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)cccc4)Cc1ccccc1
InChI:   InChI=1/C24H23NO2/c1-27-21-14-18-11-12-25(15-16-7-3-2-4-8-16)20-13-17-9-5-6-10-19(17)23(22(18)20)24(21)26/h2-10,14,20,26H,11-13,15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -5.50678  SlogP: 5.08514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781685  Sterimol/B1: 2.1085  Sterimol/B2: 3.71252  Sterimol/B3: 4.17316
  Sterimol/B4: 11.2829  Sterimol/L: 15.2533 
 
 Surface and Volume Properties
  Accessible surface: 605.932  Positive charged surface: 400.77  Negative charged surface: 195.661  Volume: 356.125
  Hydrophobic surface: 558.117  Hydrophilic surface: 47.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03331942
PUBCHEM-ZINC05639758