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PUBCHEM-ZINC00192372

 MMsINC code: MMs02638050
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1c2cc(ccc2nc(CCC)c1CC)C
InChI:   InChI=1/C16H19NO2/c1-4-6-13-11(5-2)15(16(18)19)12-9-10(3)7-8-14(12)17-13/h7-9H,4-6H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -4.12281  SlogP: 3.75626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805102  Sterimol/B1: 2.85635  Sterimol/B2: 3.07598  Sterimol/B3: 4.10557
  Sterimol/B4: 6.78907  Sterimol/L: 13.9162 
 
 Surface and Volume Properties
  Accessible surface: 498.87  Positive charged surface: 306.988  Negative charged surface: 186.703  Volume: 265.625
  Hydrophobic surface: 364.205  Hydrophilic surface: 134.665
 
 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


MMs02638051
PUBCHEM-ZINC00192372