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CHEMDIV-ZINC06749339

 MMsINC code: MMs01011996
Type: Neutral
Formula: C20H19NO2
SMILES:   O=C1C(\C(=N\Cc2ccccc2)\C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H19NO2/c1-13(2)15-8-10-16(11-9-15)17-18(20(23)19(17)22)21-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/b21-18-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -5.80439  SlogP: 3.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659295  Sterimol/B1: 3.57535  Sterimol/B2: 4.52843  Sterimol/B3: 4.6343
  Sterimol/B4: 4.9821  Sterimol/L: 18.0495 
 
 Surface and Volume Properties
  Accessible surface: 579.484  Positive charged surface: 303.802  Negative charged surface: 259.75  Volume: 311.875
  Hydrophobic surface: 432.238  Hydrophilic surface: 147.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01011997
CHEMDIV-ZINC06749339