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ASINEX-ZINC01355976

 MMsINC code: MMs00244315
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C20H27N3OS/c1-13(2)19-21-17-8-6-5-7-16(17)20(22-19)25-12-18(24)23-10-14(3)9-15(4)11-23/h5-8,13-15H,9-12H2,1-4H3/t14-,15+

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Potential Energy
Epot(MMFF94)=54.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.08718  SlogP: 4.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431825  Sterimol/B1: 3.11343  Sterimol/B2: 3.13453  Sterimol/B3: 4.11613
  Sterimol/B4: 8.18719  Sterimol/L: 17.4274 
 
 Surface and Volume Properties
  Accessible surface: 630.541  Positive charged surface: 414.712  Negative charged surface: 210.133  Volume: 361.125
  Hydrophobic surface: 464.486  Hydrophilic surface: 166.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.