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PUBCHEM-ZINC06869233

 MMsINC code: MMs03883424
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1c(ccc1C(=O)N1CCC(CC1)C)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C21H25N3OS/c1-3-12-24-17-7-5-4-6-16(17)22-20(24)18-8-9-19(26-18)21(25)23-13-10-15(2)11-14-23/h4-9,15H,3,10-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=77.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -5.99821  SlogP: 5.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111672  Sterimol/B1: 2.19583  Sterimol/B2: 4.56172  Sterimol/B3: 4.89378
  Sterimol/B4: 8.63864  Sterimol/L: 17.7172 
 
 Surface and Volume Properties
  Accessible surface: 641.263  Positive charged surface: 423.761  Negative charged surface: 217.501  Volume: 363.5
  Hydrophobic surface: 541.32  Hydrophilic surface: 99.943
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.