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ENAMINE-ZINC06234545

 MMsINC code: MMs01660062
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6003 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: 0.0641048  Sterimol/B1: 2.2882  Sterimol/B2: 3.22742  Sterimol/B3: 4.95569
  Sterimol/B4: 8.40061  Sterimol/L: 16.0313 
 
 Surface and Volume Properties
  Accessible surface: 600.263  Positive charged surface: 351.019  Negative charged surface: 244.04  Volume: 341.25
  Hydrophobic surface: 478.733  Hydrophilic surface: 121.53
 
 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


MMs01660063
ENAMINE-ZINC06234545