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PUBCHEM-ZINC06382668

 MMsINC code: MMs03698018
Type: Neutral
Formula: C20H19N3O
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C20H19N3O/c1-13(2)24-17-7-5-15(6-8-17)11-16(12-21)20-22-18-9-4-14(3)10-19(18)23-20/h4-11,13H,1-3H3,(H,22,23)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.392 g/mol  logS: -5.44936  SlogP: 4.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013754  Sterimol/B1: 2.63347  Sterimol/B2: 3.06304  Sterimol/B3: 4.5998
  Sterimol/B4: 4.67193  Sterimol/L: 20.2336 
 
 Surface and Volume Properties
  Accessible surface: 608.876  Positive charged surface: 359.39  Negative charged surface: 249.487  Volume: 321.75
  Hydrophobic surface: 473.993  Hydrophilic surface: 134.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.