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CHEMDIV-ZINC06857769

 MMsINC code: MMs01047449
Type: Neutral
Formula: C15H26NS+
SMILES:   s1cc(c2CCCCc12)C[NH+](CCC)CCC
InChI:   InChI=1/C15H25NS/c1-3-9-16(10-4-2)11-13-12-17-15-8-6-5-7-14(13)15/h12H,3-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -3.03246  SlogP: 3.09814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1116  Sterimol/B1: 2.16044  Sterimol/B2: 2.53897  Sterimol/B3: 4.45169
  Sterimol/B4: 8.18648  Sterimol/L: 13.2346 
 
 Surface and Volume Properties
  Accessible surface: 512.739  Positive charged surface: 381.246  Negative charged surface: 131.492  Volume: 280.875
  Hydrophobic surface: 455.866  Hydrophilic surface: 56.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01047450
CHEMDIV-ZINC06857769