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PUBCHEM-ZINC01009293

 MMsINC code: MMs02755999
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C19H17NO2/c1-3-13-7-9-14(10-8-13)17-11-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-11H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.48761  SlogP: 4.47079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193146  Sterimol/B1: 2.02853  Sterimol/B2: 3.43605  Sterimol/B3: 5.15307
  Sterimol/B4: 6.649  Sterimol/L: 16.2878 
 
 Surface and Volume Properties
  Accessible surface: 541.392  Positive charged surface: 308.701  Negative charged surface: 220.255  Volume: 290.75
  Hydrophobic surface: 411.576  Hydrophilic surface: 129.816
 
 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


MMs02756000
PUBCHEM-ZINC01009293