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CHEMDIV-ZINC03894462

 MMsINC code: MMs00917320
Type: Neutral
Formula: C19H27N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCC)CC
InChI:   InChI=1/C19H27N3OS/c1-3-5-10-20-18(23)15-8-11-22(12-9-15)19-21-16-7-6-14(4-2)13-17(16)24-19/h6-7,13,15H,3-5,8-12H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=64.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.511 g/mol  logS: -5.11391  SlogP: 3.99137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203293  Sterimol/B1: 2.3976  Sterimol/B2: 2.82329  Sterimol/B3: 4.04074
  Sterimol/B4: 6.1322  Sterimol/L: 22.4242 
 
 Surface and Volume Properties
  Accessible surface: 655.792  Positive charged surface: 467.337  Negative charged surface: 188.454  Volume: 349.625
  Hydrophobic surface: 539.56  Hydrophilic surface: 116.232
 
 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.