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PUBCHEM-ZINC02769989

 MMsINC code: MMs02921152
Type: Neutral
Formula: C17H20N2O2
SMILES:   O(CCCC)c1cc(ccc1)\C=C(/C(=O)NC1CC1)\C#N
InChI:   InChI=1/C17H20N2O2/c1-2-3-9-21-16-6-4-5-13(11-16)10-14(12-18)17(20)19-15-7-8-15/h4-6,10-11,15H,2-3,7-9H2,1H3,(H,19,20)/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -4.07075  SlogP: 3.05108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502357  Sterimol/B1: 2.5454  Sterimol/B2: 3.79215  Sterimol/B3: 4.99069
  Sterimol/B4: 6.21474  Sterimol/L: 17.8204 
 
 Surface and Volume Properties
  Accessible surface: 592.247  Positive charged surface: 386.197  Negative charged surface: 206.051  Volume: 295.75
  Hydrophobic surface: 420.554  Hydrophilic surface: 171.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.