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ASINEX-ZINC04860128

 MMsINC code: MMs00387121
Type: Neutral
Formula: C19H23N5OS
SMILES:   s1cccc1C(N1CCC(O)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C19H23N5OS/c25-16-9-11-23(12-10-16)18(17-7-4-14-26-17)19-20-21-22-24(19)13-8-15-5-2-1-3-6-15/h1-7,14,16,18,25H,8-13H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=61.4213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -2.68652  SlogP: 2.88527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217298  Sterimol/B1: 3.06964  Sterimol/B2: 4.48739  Sterimol/B3: 7.2539
  Sterimol/B4: 7.37947  Sterimol/L: 14.7838 
 
 Surface and Volume Properties
  Accessible surface: 613.631  Positive charged surface: 339.39  Negative charged surface: 241.758  Volume: 353.5
  Hydrophobic surface: 528.569  Hydrophilic surface: 85.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00387122
ASINEX-ZINC04860128