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ASINEX-ZINC04970969

 MMsINC code: MMs00418752
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)N1CCN(CC1)CCC
InChI:   InChI=1/C21H25N3OS/c1-2-9-22-10-12-23(13-11-22)21(25)19-15-20-18(8-14-26-20)24(19)16-17-6-4-3-5-7-17/h3-8,14-15H,2,9-13,16H2,1H3

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Potential Energy
Epot(MMFF94)=111.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -3.72801  SlogP: 4.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162969  Sterimol/B1: 2.15201  Sterimol/B2: 5.73663  Sterimol/B3: 6.36097
  Sterimol/B4: 6.42156  Sterimol/L: 15.3738 
 
 Surface and Volume Properties
  Accessible surface: 618.925  Positive charged surface: 392.301  Negative charged surface: 226.624  Volume: 362.875
  Hydrophobic surface: 559.473  Hydrophilic surface: 59.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00418753
ASINEX-ZINC04970969