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PUBCHEM-ZINC03757427

 MMsINC code: MMs03071990
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CCCC)CC
InChI:   InChI=1/C16H19NO2/c1-3-5-6-11-7-8-15-13(9-11)14(16(18)19)10-12(4-2)17-15/h7-10H,3-6H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -4.47756  SlogP: 3.83794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653651  Sterimol/B1: 2.15604  Sterimol/B2: 4.36294  Sterimol/B3: 4.65304
  Sterimol/B4: 6.18927  Sterimol/L: 15.9797 
 
 Surface and Volume Properties
  Accessible surface: 522.583  Positive charged surface: 348.061  Negative charged surface: 169.343  Volume: 263.125
  Hydrophobic surface: 376.554  Hydrophilic surface: 146.029
 
 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


MMs03071991
PUBCHEM-ZINC03757427