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PUBCHEM-ZINC00582299

 MMsINC code: MMs02709969
Type: Neutral
Formula: C20H19N3
SMILES:   N(CC)(CC)c1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C#N
InChI:   InChI=1/C20H19N3/c1-3-23(4-2)20-11-7-16(8-12-20)13-19(15-22)18-9-5-17(14-21)6-10-18/h5-13H,3-4H2,1-2H3/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.393 g/mol  logS: -4.95188  SlogP: 4.46867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382019  Sterimol/B1: 2.17634  Sterimol/B2: 2.31791  Sterimol/B3: 4.12708
  Sterimol/B4: 6.47235  Sterimol/L: 18.4788 
 
 Surface and Volume Properties
  Accessible surface: 587.689  Positive charged surface: 344.126  Negative charged surface: 243.563  Volume: 322.125
  Hydrophobic surface: 392.584  Hydrophilic surface: 195.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.