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PUBCHEM-ZINC06390048

 MMsINC code: MMs03702198
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)-c1cc(N)ccc1
InChI:   InChI=1/C18H16N2O2/c1-10-6-11(2)17-14(7-10)15(18(21)22)9-16(20-17)12-4-3-5-13(19)8-12/h3-9H,19H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.69327  SlogP: 3.79904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00713988  Sterimol/B1: 2.42401  Sterimol/B2: 2.51027  Sterimol/B3: 4.78399
  Sterimol/B4: 7.02551  Sterimol/L: 15.1054 
 
 Surface and Volume Properties
  Accessible surface: 535.294  Positive charged surface: 311.547  Negative charged surface: 212.752  Volume: 285.375
  Hydrophobic surface: 367.331  Hydrophilic surface: 167.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03702199
PUBCHEM-ZINC06390048