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PUBCHEM-ZINC06159764

 MMsINC code: MMs03570860
Type: Neutral
Formula: C19H22N4S
SMILES:   S=C(Nc1c2ncccc2c2c(nccc2)c1)N(C(C)C)C(C)C
InChI:   InChI=1/C19H22N4S/c1-12(2)23(13(3)4)19(24)22-17-11-16-14(7-5-9-20-16)15-8-6-10-21-18(15)17/h5-13H,1-4H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -5.2617  SlogP: 4.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747305  Sterimol/B1: 2.2872  Sterimol/B2: 5.22537  Sterimol/B3: 5.71121
  Sterimol/B4: 6.38603  Sterimol/L: 14.6235 
 
 Surface and Volume Properties
  Accessible surface: 569.814  Positive charged surface: 353.968  Negative charged surface: 204.183  Volume: 333
  Hydrophobic surface: 423.758  Hydrophilic surface: 146.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.