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PUBCHEM-ZINC05794871

 MMsINC code: MMs03389399
Type: Neutral
Formula: C17H21N3O
SMILES:   O(C(C)C)c1cc(N(CC)CC)ccc1C=C(C#N)C#N
InChI:   InChI=1/C17H21N3O/c1-5-20(6-2)16-8-7-15(9-14(11-18)12-19)17(10-16)21-13(3)4/h7-10,13H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -3.91522  SlogP: 3.75057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12094  Sterimol/B1: 2.60449  Sterimol/B2: 4.33923  Sterimol/B3: 4.51599
  Sterimol/B4: 7.54638  Sterimol/L: 13.7617 
 
 Surface and Volume Properties
  Accessible surface: 559.736  Positive charged surface: 355.043  Negative charged surface: 204.693  Volume: 301.25
  Hydrophobic surface: 319.766  Hydrophilic surface: 239.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.