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ASINEX-ZINC04857953

 MMsINC code: MMs00386070
Type: Neutral
Formula: C17H22N4OS
SMILES:   s1ccnc1NC(=O)CN1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C17H22N4OS/c1-13-3-4-14(2)15(11-13)21-8-6-20(7-9-21)12-16(22)19-17-18-5-10-23-17/h3-5,10-11H,6-9,12H2,1-2H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=146.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -3.46121  SlogP: 2.52064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708308  Sterimol/B1: 2.09446  Sterimol/B2: 3.3286  Sterimol/B3: 4.60005
  Sterimol/B4: 7.35971  Sterimol/L: 18.2248 
 
 Surface and Volume Properties
  Accessible surface: 593.324  Positive charged surface: 411.177  Negative charged surface: 182.147  Volume: 320.75
  Hydrophobic surface: 511.701  Hydrophilic surface: 81.623
 
 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


MMs00386071
ASINEX-ZINC04857953