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MAYBRIDGE-ZINC00166837

 MMsINC code: MMs02145313
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C)c1cc(C(O)=O)c(cc1)-c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C19H18N2O3/c1-12-18(13(2)21(20-12)14-7-5-4-6-8-14)16-10-9-15(24-3)11-17(16)19(22)23/h4-11H,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.61173  SlogP: 3.86294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121101  Sterimol/B1: 2.36876  Sterimol/B2: 2.40192  Sterimol/B3: 6.73632
  Sterimol/B4: 6.8958  Sterimol/L: 17.2097 
 
 Surface and Volume Properties
  Accessible surface: 565.704  Positive charged surface: 354.413  Negative charged surface: 211.291  Volume: 313.125
  Hydrophobic surface: 469.816  Hydrophilic surface: 95.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02145314
MAYBRIDGE-ZINC00166837