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CHEMBRIDGE-ZINC00444950

 MMsINC code: MMs00617208
Type: Neutral
Formula: C23H25NO2
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C23H25NO2/c25-22(24-18-14-19-7-3-1-4-8-19)21-11-9-20(10-12-21)13-17-23(26)15-5-2-6-16-23/h1,3-4,7-12,26H,2,5-6,14-16,18H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -5.53078  SlogP: 3.70578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359049  Sterimol/B1: 3.808  Sterimol/B2: 3.91391  Sterimol/B3: 4.01895
  Sterimol/B4: 4.97931  Sterimol/L: 21.227 
 
 Surface and Volume Properties
  Accessible surface: 678.924  Positive charged surface: 426.272  Negative charged surface: 252.652  Volume: 364.75
  Hydrophobic surface: 588.958  Hydrophilic surface: 89.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.