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PUBCHEM-ZINC05930541

 MMsINC code: MMs03449200
Type: Neutral
Formula: C22H19N5
SMILES:   n1c(Nc2c(cc(cc2C)C)C)c(cnc1Nc1ccc(cc1)C#N)C#C
InChI:   InChI=1/C22H19N5/c1-5-18-13-24-22(25-19-8-6-17(12-23)7-9-19)27-21(18)26-20-15(3)10-14(2)11-16(20)4/h1,6-11,13H,2-4H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.429 g/mol  logS: -6.47938  SlogP: 4.74205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972886  Sterimol/B1: 2.3416  Sterimol/B2: 3.6605  Sterimol/B3: 5.03842
  Sterimol/B4: 10.6217  Sterimol/L: 18.0098 
 
 Surface and Volume Properties
  Accessible surface: 647.537  Positive charged surface: 367.443  Negative charged surface: 280.094  Volume: 357.5
  Hydrophobic surface: 532.313  Hydrophilic surface: 115.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.