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PUBCHEM-ZINC06934392

 MMsINC code: MMs03907476
Type: Neutral
Formula: C19H25N3OS
SMILES:   s1cc(nc1C1CCNCC1)C(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C19H25N3OS/c1-3-13(2)14-4-6-16(7-5-14)21-18(23)17-12-24-19(22-17)15-8-10-20-11-9-15/h4-7,12-13,15,20H,3,8-11H2,1-2H3,(H,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -4.45773  SlogP: 4.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407122  Sterimol/B1: 2.52953  Sterimol/B2: 2.77733  Sterimol/B3: 4.53779
  Sterimol/B4: 6.24163  Sterimol/L: 19.8254 
 
 Surface and Volume Properties
  Accessible surface: 635.094  Positive charged surface: 436.224  Negative charged surface: 198.87  Volume: 343.75
  Hydrophobic surface: 511.315  Hydrophilic surface: 123.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03907477
PUBCHEM-ZINC06934392