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ASINEX-ZINC01342801

 MMsINC code: MMs00240555
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-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8732 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: 0.0508512  Sterimol/B1: 2.01354  Sterimol/B2: 3.17662  Sterimol/B3: 3.95073
  Sterimol/B4: 10.6874  Sterimol/L: 16.2758 
 
 Surface and Volume Properties
  Accessible surface: 645.58  Positive charged surface: 433.501  Negative charged surface: 206.9  Volume: 360.625
  Hydrophobic surface: 504.374  Hydrophilic surface: 141.206
 
 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.