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CHEMBRIDGE-ZINC04998580

 MMsINC code: MMs00824884
Type: Neutral
Formula: C19H24N6S
SMILES:   S=C(\N=C(/Nc1nc(cc(n1)C)C)\N1CCCCC1)Nc1ccccc1
InChI:   InChI=1/C19H24N6S/c1-14-13-15(2)21-17(20-14)23-18(25-11-7-4-8-12-25)24-19(26)22-16-9-5-3-6-10-16/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H2,20,21,22,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.509 g/mol  logS: -5.58985  SlogP: 3.74424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783441  Sterimol/B1: 2.14636  Sterimol/B2: 3.61297  Sterimol/B3: 4.14648
  Sterimol/B4: 6.65565  Sterimol/L: 17.7028 
 
 Surface and Volume Properties
  Accessible surface: 597.517  Positive charged surface: 395.052  Negative charged surface: 202.464  Volume: 356
  Hydrophobic surface: 472.481  Hydrophilic surface: 125.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.