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PUBCHEM-ZINC03757428

 MMsINC code: MMs03071992
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CCCC)C1CC1
InChI:   InChI=1/C17H19NO2/c1-2-3-4-11-5-8-15-13(9-11)14(17(19)20)10-16(18-15)12-6-7-12/h5,8-10,12H,2-4,6-7H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.57729  SlogP: 4.15297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619749  Sterimol/B1: 2.21534  Sterimol/B2: 4.61314  Sterimol/B3: 4.95963
  Sterimol/B4: 5.57517  Sterimol/L: 16.6484 
 
 Surface and Volume Properties
  Accessible surface: 537.056  Positive charged surface: 344.913  Negative charged surface: 186.964  Volume: 274.75
  Hydrophobic surface: 363.172  Hydrophilic surface: 173.884
 
 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


MMs03071993
PUBCHEM-ZINC03757428