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ENAMINE-ZINC05937689

 MMsINC code: MMs01646691
Type: Neutral
Formula: C22H21NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)\C=C\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H21NO2/c1-22(2,3)16-11-8-15(9-12-16)10-13-17-14-19(21(24)25)18-6-4-5-7-20(18)23-17/h4-14H,1-3H3,(H,24,25)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -6.3626  SlogP: 5.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177967  Sterimol/B1: 2.37745  Sterimol/B2: 4.49628  Sterimol/B3: 4.87069
  Sterimol/B4: 6.42264  Sterimol/L: 18.2423 
 
 Surface and Volume Properties
  Accessible surface: 610.236  Positive charged surface: 345.801  Negative charged surface: 258.899  Volume: 338.375
  Hydrophobic surface: 448.556  Hydrophilic surface: 161.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01646692
ENAMINE-ZINC05937689