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ENAMINE-ZINC06234546

 MMsINC code: MMs01660064
Type: Neutral
Formula: C23H21NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccccc1C)C
InChI:   InChI=1/C23H21NO2/c1-14-11-17(13-16-8-4-3-7-15(16)2)22-19(12-14)21(23(25)26)18-9-5-6-10-20(18)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/b17-13+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -5.92276  SlogP: 5.36429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716841  Sterimol/B1: 2.42306  Sterimol/B2: 3.32015  Sterimol/B3: 5.2268
  Sterimol/B4: 8.32467  Sterimol/L: 16.0685 
 
 Surface and Volume Properties
  Accessible surface: 602.486  Positive charged surface: 351.321  Negative charged surface: 246.034  Volume: 340.625
  Hydrophobic surface: 482.895  Hydrophilic surface: 119.591
 
 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


MMs01660065
ENAMINE-ZINC06234546