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PUBCHEM-ZINC05908955

 MMsINC code: MMs03440188
Type: Neutral
Formula: C18H14N2O2
SMILES:   Oc1[nH]c2c(cc(cc2)CC)c1C1=C2C(=NC1=O)C=CC=C2
InChI:   InChI=1/C18H14N2O2/c1-2-10-7-8-14-12(9-10)16(18(22)20-14)15-11-5-3-4-6-13(11)19-17(15)21/h3-9,20,22H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -5.23454  SlogP: 3.29667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153767  Sterimol/B1: 2.43041  Sterimol/B2: 3.7017  Sterimol/B3: 5.4531
  Sterimol/B4: 8.09862  Sterimol/L: 13.025 
 
 Surface and Volume Properties
  Accessible surface: 524.294  Positive charged surface: 291.269  Negative charged surface: 230.432  Volume: 276
  Hydrophobic surface: 354.395  Hydrophilic surface: 169.899
 
 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: no related molecules available.