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CHEMBRIDGE-ZINC04989389

 MMsINC code: MMs00821578
Type: Tautomer
Formula: C15H28N2+2
SMILES:   [NH+](CC[NH+](Cc1cc(ccc1)C)C)(CC)CC
InChI:   InChI=1/C15H26N2/c1-5-17(6-2)11-10-16(4)13-15-9-7-8-14(3)12-15/h7-9,12H,5-6,10-11,13H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -2.23378  SlogP: 0.20082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586367  Sterimol/B1: 2.29221  Sterimol/B2: 3.04303  Sterimol/B3: 3.41407
  Sterimol/B4: 6.02235  Sterimol/L: 16.5734 
 
 Surface and Volume Properties
  Accessible surface: 540.727  Positive charged surface: 418.938  Negative charged surface: 121.789  Volume: 288
  Hydrophobic surface: 444.59  Hydrophilic surface: 96.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00821577
CHEMBRIDGE-ZINC04989389