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ENAMINE-ZINC05523874

 MMsINC code: MMs01619937
Type: Neutral
Formula: C20H25N2S+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(C(CC)C)C(=C1)C)C)cccc2
InChI:   InChI=1/C20H25N2S/c1-6-14(2)22-15(3)11-17(12-16(22)4)13-20-21(5)18-9-7-8-10-19(18)23-20/h7-14H,6H2,1-5H3/q+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=161.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.5 g/mol  logS: -4.32078  SlogP: 5.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595759  Sterimol/B1: 2.12186  Sterimol/B2: 3.67814  Sterimol/B3: 5.61786
  Sterimol/B4: 5.88181  Sterimol/L: 16.6317 
 
 Surface and Volume Properties
  Accessible surface: 571.379  Positive charged surface: 368.142  Negative charged surface: 198.683  Volume: 334.375
  Hydrophobic surface: 500.232  Hydrophilic surface: 71.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.