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ENAMINE-ZINC06294368

 MMsINC code: MMs01660635
Type: Neutral
Formula: C22H28N4OS
SMILES:   s1c2CCCCc2cc1C(=O)Nc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C22H28N4OS/c1-3-25(4-2)13-14-26-18-11-7-6-10-17(18)23-22(26)24-21(27)20-15-16-9-5-8-12-19(16)28-20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -5.71811  SlogP: 4.83704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414184  Sterimol/B1: 2.33414  Sterimol/B2: 3.9732  Sterimol/B3: 4.81283
  Sterimol/B4: 9.52079  Sterimol/L: 17.5802 
 
 Surface and Volume Properties
  Accessible surface: 690.317  Positive charged surface: 467.797  Negative charged surface: 222.52  Volume: 391.75
  Hydrophobic surface: 583.449  Hydrophilic surface: 106.868
 
 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


MMs01660636
ENAMINE-ZINC06294368