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PUBCHEM-ZINC06586642

 MMsINC code: MMs03809967
Type: Neutral
Formula: C25H25NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C25H25NO2/c1-15(2)18-10-8-17(9-11-18)14-19-12-16(3)13-21-23(25(27)28)20-6-4-5-7-22(20)26-24(19)21/h4-11,14-16H,12-13H2,1-3H3,(H,27,28)/b19-14+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -6.9532  SlogP: 6.17927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352453  Sterimol/B1: 2.15167  Sterimol/B2: 2.73117  Sterimol/B3: 3.72289
  Sterimol/B4: 9.7563  Sterimol/L: 18.1845 
 
 Surface and Volume Properties
  Accessible surface: 652.814  Positive charged surface: 401.017  Negative charged surface: 246.949  Volume: 378.625
  Hydrophobic surface: 493.141  Hydrophilic surface: 159.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03809968
PUBCHEM-ZINC06586642