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PUBCHEM-ZINC04817574

 MMsINC code: MMs03174478
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)c1nc(ccc1)\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H16N2O2/c1-18(2)14-10-7-12(8-11-14)6-9-13-4-3-5-15(17-13)16(19)20/h3-11H,1-2H3,(H,19,20)/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -2.57667  SlogP: 3.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00465172  Sterimol/B1: 2.37628  Sterimol/B2: 2.51315  Sterimol/B3: 3.77531
  Sterimol/B4: 5.72805  Sterimol/L: 16.6006 
 
 Surface and Volume Properties
  Accessible surface: 524.063  Positive charged surface: 334.714  Negative charged surface: 189.349  Volume: 268.375
  Hydrophobic surface: 405.796  Hydrophilic surface: 118.267
 
 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


MMs03174479
PUBCHEM-ZINC04817574