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PUBCHEM-ZINC02014194

 MMsINC code: MMs02850950
Type: Neutral
Formula: C17H32N3S+
SMILES:   S(CCCCC[N+](CC)(CC)CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C17H32N3S/c1-6-20(7-2,8-3)12-10-9-11-13-21-17-18-15(4)14-16(5)19-17/h14H,6-13H2,1-5H3/q+1

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Potential Energy
Epot(MMFF94)=74.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.53 g/mol  logS: -3.89211  SlogP: 4.23234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621836  Sterimol/B1: 2.37559  Sterimol/B2: 4.00828  Sterimol/B3: 4.67071
  Sterimol/B4: 7.27156  Sterimol/L: 19.4301 
 
 Surface and Volume Properties
  Accessible surface: 626.01  Positive charged surface: 444.489  Negative charged surface: 181.521  Volume: 338.125
  Hydrophobic surface: 485.514  Hydrophilic surface: 140.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.