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ASINEX-ZINC04860152

 MMsINC code: MMs00387165
Type: Tautomer
Formula: C17H25N5S
SMILES:   S1CCN(CC1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C17H25N5S/c1-14(2)16(21-10-12-23-13-11-21)17-18-19-20-22(17)9-8-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.488 g/mol  logS: -2.63358  SlogP: 3.02357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208171  Sterimol/B1: 2.40769  Sterimol/B2: 3.60911  Sterimol/B3: 7.19984
  Sterimol/B4: 7.30761  Sterimol/L: 15.221 
 
 Surface and Volume Properties
  Accessible surface: 566.106  Positive charged surface: 332.669  Negative charged surface: 199.741  Volume: 330.375
  Hydrophobic surface: 456.838  Hydrophilic surface: 109.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00387164
ASINEX-ZINC04860152