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PUBCHEM-ZINC01260538

 MMsINC code: MMs02792583
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)CCc1ccccc1-c1ccc(NCC)cc1
InChI:   InChI=1/C17H19NO2/c1-2-18-15-10-7-14(8-11-15)16-6-4-3-5-13(16)9-12-17(19)20/h3-8,10-11,18H,2,9,12H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.84772  SlogP: 3.80257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963235  Sterimol/B1: 3.18089  Sterimol/B2: 4.0537  Sterimol/B3: 4.62643
  Sterimol/B4: 6.43643  Sterimol/L: 15.2932 
 
 Surface and Volume Properties
  Accessible surface: 526.143  Positive charged surface: 332.872  Negative charged surface: 190.552  Volume: 278.5
  Hydrophobic surface: 386.929  Hydrophilic surface: 139.214
 
 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


MMs02792584
PUBCHEM-ZINC01260538