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ASINEX-ZINC01342798

 MMsINC code: MMs00240552
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C20H27N3OS/c1-4-7-18-21-17-9-6-5-8-16(17)20(22-18)25-13-19(24)23-11-14(2)10-15(3)12-23/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3/t14-,15+

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Potential Energy
Epot(MMFF94)=51.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.40063  SlogP: 4.17887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321452  Sterimol/B1: 1.99997  Sterimol/B2: 2.65198  Sterimol/B3: 3.60995
  Sterimol/B4: 10.6327  Sterimol/L: 17.3283 
 
 Surface and Volume Properties
  Accessible surface: 643.74  Positive charged surface: 431.716  Negative charged surface: 206.845  Volume: 360.875
  Hydrophobic surface: 495.811  Hydrophilic surface: 147.929
 
 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.