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CHEMDIV-ZINC06749339

 MMsINC code: MMs01011997
Type: Tautomer
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)=113.004 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: 0.123195  Sterimol/B1: 3.90148  Sterimol/B2: 4.45531  Sterimol/B3: 5.39071
  Sterimol/B4: 7.14813  Sterimol/L: 14.0809 
 
 Surface and Volume Properties
  Accessible surface: 541.355  Positive charged surface: 282.671  Negative charged surface: 246.692  Volume: 310.125
  Hydrophobic surface: 374.729  Hydrophilic surface: 166.626
 
 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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Parent related molecule:


MMs01011996
CHEMDIV-ZINC06749339