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PUBCHEM-ZINC00395752

 MMsINC code: MMs02673220
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1ccc(NCc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C17H19NO2/c1-12(2)14-5-3-13(4-6-14)11-18-16-9-7-15(8-10-16)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.423  SlogP: 4.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405395  Sterimol/B1: 2.46437  Sterimol/B2: 3.06637  Sterimol/B3: 4.29005
  Sterimol/B4: 4.83  Sterimol/L: 18.2937 
 
 Surface and Volume Properties
  Accessible surface: 542.048  Positive charged surface: 336.154  Negative charged surface: 205.894  Volume: 277.125
  Hydrophobic surface: 384.219  Hydrophilic surface: 157.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02673221
PUBCHEM-ZINC00395752