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CHEMDIV-ZINC06749073

 MMsINC code: MMs01011552
Type: Neutral
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.648 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: 0.112538  Sterimol/B1: 3.32094  Sterimol/B2: 3.90592  Sterimol/B3: 4.85785
  Sterimol/B4: 6.23887  Sterimol/L: 16.6279 
 
 Surface and Volume Properties
  Accessible surface: 559.148  Positive charged surface: 277.17  Negative charged surface: 266.389  Volume: 292.25
  Hydrophobic surface: 446.509  Hydrophilic surface: 112.639
 
 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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Ions/Tautomers related molecules


MMs01011553
CHEMDIV-ZINC06749073