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PUBCHEM-ZINC06159919

 MMsINC code: MMs03571009
Type: Neutral
Formula: C17H16N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(C)C
InChI:   InChI=1/C17H16N2O2/c1-10(2)13-7-8-14-15(9-13)19-16(18-14)11-3-5-12(6-4-11)17(20)21/h3-10H,1-2H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -5.964  SlogP: 4.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024184  Sterimol/B1: 2.37418  Sterimol/B2: 3.26932  Sterimol/B3: 4.74386
  Sterimol/B4: 4.87376  Sterimol/L: 17.7302 
 
 Surface and Volume Properties
  Accessible surface: 525.896  Positive charged surface: 313.495  Negative charged surface: 212.4  Volume: 276.375
  Hydrophobic surface: 355.444  Hydrophilic surface: 170.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03571010
PUBCHEM-ZINC06159919