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PUBCHEM-ZINC05555116

 MMsINC code: MMs03305706
Type: Neutral
Formula: C20H20N4
SMILES:   N#CC(N1CCN(CC1)C(C#N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H20N4/c21-15-19(17-7-3-1-4-8-17)23-11-13-24(14-12-23)20(16-22)18-9-5-2-6-10-18/h1-10,19-20H,11-14H2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.408 g/mol  logS: -3.8257  SlogP: 3.32477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115303  Sterimol/B1: 2.38118  Sterimol/B2: 3.40496  Sterimol/B3: 4.60744
  Sterimol/B4: 7.58679  Sterimol/L: 14.1332 
 
 Surface and Volume Properties
  Accessible surface: 575.335  Positive charged surface: 334.895  Negative charged surface: 240.44  Volume: 323.375
  Hydrophobic surface: 451.538  Hydrophilic surface: 123.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03305707
PUBCHEM-ZINC05555116