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CHEMDIV-ZINC06749074

 MMsINC code: MMs01011555
Type: Tautomer
Formula: C19H17NO2
SMILES:   O=C1C(\C(=N/C(C)c2ccccc2)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H17NO2/c1-12-8-10-15(11-9-12)16-17(19(22)18(16)21)20-13(2)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3/b20-17+/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.10116  SlogP: 3.52812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104294  Sterimol/B1: 2.50658  Sterimol/B2: 3.67765  Sterimol/B3: 4.37514
  Sterimol/B4: 6.75946  Sterimol/L: 16.1816 
 
 Surface and Volume Properties
  Accessible surface: 546.035  Positive charged surface: 273.061  Negative charged surface: 263.821  Volume: 294
  Hydrophobic surface: 421.851  Hydrophilic surface: 124.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01011554
CHEMDIV-ZINC06749074