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PUBCHEM-ZINC00875152

 MMsINC code: MMs02740727
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1ccc(C)c2C)-c1ccc(cc1)C
InChI:   InChI=1/C19H17NO2/c1-11-4-7-14(8-5-11)17-10-16(19(21)22)15-9-6-12(2)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)=88.3218 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: 0.00899661  Sterimol/B1: 2.11055  Sterimol/B2: 2.51283  Sterimol/B3: 3.7344
  Sterimol/B4: 7.84235  Sterimol/L: 15.5704 
 
 Surface and Volume Properties
  Accessible surface: 532.762  Positive charged surface: 294.51  Negative charged surface: 227.096  Volume: 287.875
  Hydrophobic surface: 427.962  Hydrophilic surface: 104.8
 
 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


MMs02740728
PUBCHEM-ZINC00875152