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ENAMINE-ZINC03885950

 MMsINC code: MMs01527600
Type: Neutral
Formula: C22H19NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccccc1)C
InChI:   InChI=1/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)/b16-13+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -5.44884  SlogP: 5.05587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452788  Sterimol/B1: 2.19664  Sterimol/B2: 2.61043  Sterimol/B3: 3.84558
  Sterimol/B4: 9.11295  Sterimol/L: 16.2016 
 
 Surface and Volume Properties
  Accessible surface: 573.405  Positive charged surface: 329.327  Negative charged surface: 239.23  Volume: 324.875
  Hydrophobic surface: 453.864  Hydrophilic surface: 119.541
 
 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


MMs01527601
ENAMINE-ZINC03885950