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PUBCHEM-ZINC03748350

 MMsINC code: MMs03068837
Type: Neutral
Formula: C14H16N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1)CCCC
InChI:   InChI=1/C14H16N2O2/c1-2-3-4-10-5-7-11(8-6-10)12-9-13(14(17)18)16-15-12/h5-9H,2-4H2,1H3,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -4.358  SlogP: 3.11747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389307  Sterimol/B1: 2.1649  Sterimol/B2: 3.37701  Sterimol/B3: 4.33742
  Sterimol/B4: 4.52856  Sterimol/L: 17.8743 
 
 Surface and Volume Properties
  Accessible surface: 501.665  Positive charged surface: 305.475  Negative charged surface: 196.19  Volume: 243.375
  Hydrophobic surface: 310.571  Hydrophilic surface: 191.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03068838
PUBCHEM-ZINC03748350