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PUBCHEM-ZINC03745992

 MMsINC code: MMs03068138
Type: Neutral
Formula: C26H25NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)-c1ccccc1)CCCC
InChI:   InChI=1/C26H25NO2/c1-2-3-7-18-10-15-24-22(16-18)23(17-25(28)29)26(27-24)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h4-6,8-16,27H,2-3,7,17H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.491 g/mol  logS: -8.54679  SlogP: 6.47154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429003  Sterimol/B1: 2.09874  Sterimol/B2: 4.49437  Sterimol/B3: 4.89188
  Sterimol/B4: 6.13757  Sterimol/L: 22.0739 
 
 Surface and Volume Properties
  Accessible surface: 699.382  Positive charged surface: 404.624  Negative charged surface: 280.067  Volume: 392.375
  Hydrophobic surface: 565.668  Hydrophilic surface: 133.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068139
PUBCHEM-ZINC03745992