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ASINEX-ZINC01342466

 MMsINC code: MMs00240379
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C19H25N3OS/c1-19(2,3)18-20-15-10-6-5-9-14(15)17(21-18)24-13-16(23)22-11-7-4-8-12-22/h5-6,9-10H,4,7-8,11-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=56.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -4.88541  SlogP: 4.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482029  Sterimol/B1: 2.40256  Sterimol/B2: 2.59501  Sterimol/B3: 4.83377
  Sterimol/B4: 9.17265  Sterimol/L: 16.2441 
 
 Surface and Volume Properties
  Accessible surface: 608.985  Positive charged surface: 407.712  Negative charged surface: 195.737  Volume: 343.75
  Hydrophobic surface: 482.825  Hydrophilic surface: 126.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.