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PUBCHEM-ZINC05930694

 MMsINC code: MMs03449316
Type: Neutral
Formula: C20H18ClN5
SMILES:   Clc1cc(C)c(Nc2nc(ncc2C)Nc2ccc(cc2)C#N)c(c1)C
InChI:   InChI=1/C20H18ClN5/c1-12-8-16(21)9-13(2)18(12)25-19-14(3)11-23-20(26-19)24-17-6-4-15(10-22)5-7-17/h4-9,11H,1-3H3,(H2,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.852 g/mol  logS: -6.00801  SlogP: 5.41414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10715  Sterimol/B1: 2.29093  Sterimol/B2: 5.00444  Sterimol/B3: 6.41858
  Sterimol/B4: 7.20358  Sterimol/L: 17.3973 
 
 Surface and Volume Properties
  Accessible surface: 618.575  Positive charged surface: 337.617  Negative charged surface: 280.958  Volume: 345.125
  Hydrophobic surface: 502.872  Hydrophilic surface: 115.703
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.