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CHEMDIV-ZINC04079494

 MMsINC code: MMs00925381
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N2OS/c1-2-23-18-10-13-25-20(18)15-19(23)21(24)22-11-8-17(9-12-22)14-16-6-4-3-5-7-16/h3-7,10,13,15,17H,2,8-9,11-12,14H2,1H3

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Potential Energy
Epot(MMFF94)=89.7516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -4.48314  SlogP: 5.08397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569585  Sterimol/B1: 3.30812  Sterimol/B2: 3.31358  Sterimol/B3: 3.49972
  Sterimol/B4: 7.47325  Sterimol/L: 16.2431 
 
 Surface and Volume Properties
  Accessible surface: 612.271  Positive charged surface: 373.352  Negative charged surface: 238.918  Volume: 350.125
  Hydrophobic surface: 566.014  Hydrophilic surface: 46.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.