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ENAMINE-ZINC05266034

 MMsINC code: MMs01605296
Type: Neutral
Formula: C19H26N6OS
SMILES:   s1c2nc(nc(NCCCn3ccnc3)c2c(C)c1C)CN1CCOCC1
InChI:   InChI=1/C19H26N6OS/c1-14-15(2)27-19-17(14)18(21-4-3-6-25-7-5-20-13-25)22-16(23-19)12-24-8-10-26-11-9-24/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=89.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.524 g/mol  logS: -3.62334  SlogP: 3.37184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748534  Sterimol/B1: 3.50763  Sterimol/B2: 3.94557  Sterimol/B3: 4.44049
  Sterimol/B4: 9.38813  Sterimol/L: 16.8892 
 
 Surface and Volume Properties
  Accessible surface: 688.432  Positive charged surface: 524.053  Negative charged surface: 158.998  Volume: 372.25
  Hydrophobic surface: 591.393  Hydrophilic surface: 97.039
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01605297
ENAMINE-ZINC05266034