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ASINEX-ZINC02574796

 MMsINC code: MMs00275247
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)CC(C)C
InChI:   InChI=1/C14H15NO2/c1-9(2)7-10-8-12(14(16)17)11-5-3-4-6-13(11)15-10/h3-6,8-9H,7H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.48842  SlogP: 3.13147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036741  Sterimol/B1: 2.69483  Sterimol/B2: 3.31796  Sterimol/B3: 3.64903
  Sterimol/B4: 7.24731  Sterimol/L: 12.7529 
 
 Surface and Volume Properties
  Accessible surface: 444.915  Positive charged surface: 275.25  Negative charged surface: 164.258  Volume: 230.25
  Hydrophobic surface: 308.29  Hydrophilic surface: 136.625
 
 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


MMs00275248
ASINEX-ZINC02574796