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CHEMDIV-ZINC00257713

 MMsINC code: MMs00846879
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C18H16N2O2/c1-11-7-8-15(12(2)9-11)19-17-10-14(18(21)22)13-5-3-4-6-16(13)20-17/h3-10H,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.50879  SlogP: 4.29344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308418  Sterimol/B1: 2.64529  Sterimol/B2: 3.37622  Sterimol/B3: 3.97808
  Sterimol/B4: 6.63862  Sterimol/L: 14.7798 
 
 Surface and Volume Properties
  Accessible surface: 524.066  Positive charged surface: 307.033  Negative charged surface: 211.473  Volume: 285.125
  Hydrophobic surface: 408.743  Hydrophilic surface: 115.323
 
 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


MMs00846880
CHEMDIV-ZINC00257713