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PUBCHEM-ZINC00373600

 MMsINC code: MMs02666390
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)-c1cc(ccc1)C
InChI:   InChI=1/C19H17NO2/c1-11-5-4-6-14(8-11)17-10-16(19(21)22)15-9-12(2)7-13(3)18(15)20-17/h4-10H,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.44631  SlogP: 4.52526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992816  Sterimol/B1: 2.41216  Sterimol/B2: 2.49286  Sterimol/B3: 3.38714
  Sterimol/B4: 8.42318  Sterimol/L: 15.0558 
 
 Surface and Volume Properties
  Accessible surface: 533.515  Positive charged surface: 304.34  Negative charged surface: 219.005  Volume: 290.625
  Hydrophobic surface: 429.198  Hydrophilic surface: 104.317
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02666391
PUBCHEM-ZINC00373600