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PUBCHEM-ZINC02002419

 MMsINC code: MMs02844212
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C)c1ccc(cc1)-c1[nH]c(C)c(C(=O)C)c1N
InChI:   InChI=1/C14H16N2O2/c1-8-12(9(2)17)13(15)14(16-8)10-4-6-11(18-3)7-5-10/h4-7,16H,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.6202  SlogP: 2.78352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386717  Sterimol/B1: 2.47678  Sterimol/B2: 2.55212  Sterimol/B3: 3.52434
  Sterimol/B4: 6.54673  Sterimol/L: 15.0793 
 
 Surface and Volume Properties
  Accessible surface: 475.987  Positive charged surface: 317.743  Negative charged surface: 158.244  Volume: 243.625
  Hydrophobic surface: 371.773  Hydrophilic surface: 104.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.