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CHEMBRIDGE-ZINC02288828

 MMsINC code: MMs00706237
Type: Neutral
Formula: C23H25NO3
SMILES:   O(c1cc(ccc1)CNCCc1cc(OC)c(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H25NO3/c1-25-22-12-11-18(16-23(22)26-2)13-14-24-17-19-7-6-10-21(15-19)27-20-8-4-3-5-9-20/h3-12,15-16,24H,13-14,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -4.83822  SlogP: 5.09477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293743  Sterimol/B1: 3.49472  Sterimol/B2: 3.67907  Sterimol/B3: 4.15749
  Sterimol/B4: 6.94442  Sterimol/L: 22.6659 
 
 Surface and Volume Properties
  Accessible surface: 701.74  Positive charged surface: 494.728  Negative charged surface: 207.012  Volume: 374.75
  Hydrophobic surface: 663.56  Hydrophilic surface: 38.18
 
 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


MMs00706238
CHEMBRIDGE-ZINC02288828