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PUBCHEM-ZINC06869235

 MMsINC code: MMs03883425
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1c(ccc1C(=O)N1CCCC1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C19H21N3OS/c1-2-11-22-15-8-4-3-7-14(15)20-18(22)16-9-10-17(24-16)19(23)21-12-5-6-13-21/h3-4,7-10H,2,5-6,11-13H2,1H3

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Potential Energy
Epot(MMFF94)=71.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.28122  SlogP: 4.6772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566037  Sterimol/B1: 2.24965  Sterimol/B2: 2.50704  Sterimol/B3: 4.91599
  Sterimol/B4: 8.48444  Sterimol/L: 17.0192 
 
 Surface and Volume Properties
  Accessible surface: 584.151  Positive charged surface: 373.206  Negative charged surface: 210.945  Volume: 329.125
  Hydrophobic surface: 501.1  Hydrophilic surface: 83.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.