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ENAMINE-ZINC03332970

 MMsINC code: MMs01377932
Type: Neutral
Formula: C23H29N5OS
SMILES:   s1c2nc(nc(Nc3ccc(N4CCOCC4)cc3)c2c(C)c1C)CN1CCCC1
InChI:   InChI=1/C23H29N5OS/c1-16-17(2)30-23-21(16)22(25-20(26-23)15-27-9-3-4-10-27)24-18-5-7-19(8-6-18)28-11-13-29-14-12-28/h5-8H,3-4,9-15H2,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=179.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.585 g/mol  logS: -5.43265  SlogP: 4.75054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922394  Sterimol/B1: 2.20766  Sterimol/B2: 3.71696  Sterimol/B3: 4.14998
  Sterimol/B4: 10.6537  Sterimol/L: 17.7444 
 
 Surface and Volume Properties
  Accessible surface: 699.633  Positive charged surface: 502.924  Negative charged surface: 191.27  Volume: 410.75
  Hydrophobic surface: 631.003  Hydrophilic surface: 68.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01377933
ENAMINE-ZINC03332970