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PUBCHEM-ZINC01331273

 MMsINC code: MMs02797432
Type: Neutral
Formula: C22H19ClN6O
SMILES:   Clc1ccccc1Cn1nnc2c1nc(nc2Nc1ccc(cc1)C(=O)C)C1CC1
InChI:   InChI=1/C22H19ClN6O/c1-13(30)14-8-10-17(11-9-14)24-21-19-22(26-20(25-21)15-6-7-15)29(28-27-19)12-16-4-2-3-5-18(16)23/h2-5,8-11,15H,6-7,12H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.888 g/mol  logS: -5.75786  SlogP: 5.013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672188  Sterimol/B1: 3.86746  Sterimol/B2: 4.18798  Sterimol/B3: 4.19504
  Sterimol/B4: 6.32724  Sterimol/L: 19.0745 
 
 Surface and Volume Properties
  Accessible surface: 653.177  Positive charged surface: 366.647  Negative charged surface: 286.53  Volume: 381.5
  Hydrophobic surface: 477.516  Hydrophilic surface: 175.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.