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CHEMDIV-ZINC06806275

 MMsINC code: MMs01033585
Type: Neutral
Formula: C17H23N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NC(C)C
InChI:   InChI=1/C17H23N3OS/c1-11(2)18-16(21)13-4-5-14-15(10-13)22-17(19-14)20-8-6-12(3)7-9-20/h4-5,10-12H,6-9H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=76.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -4.66906  SlogP: 3.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023888  Sterimol/B1: 3.25446  Sterimol/B2: 3.41969  Sterimol/B3: 3.71171
  Sterimol/B4: 4.25491  Sterimol/L: 19.4529 
 
 Surface and Volume Properties
  Accessible surface: 585.768  Positive charged surface: 397.927  Negative charged surface: 187.841  Volume: 314.75
  Hydrophobic surface: 455.98  Hydrophilic surface: 129.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.