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CHEMDIV-ZINC02933149

 MMsINC code: MMs00893759
Type: Tautomer
Formula: C15H28N2+2
SMILES:   [NH+](CCC[NH2+]Cc1cc(ccc1)C)(CC)CC
InChI:   InChI=1/C15H26N2/c1-4-17(5-2)11-7-10-16-13-15-9-6-8-14(3)12-15/h6,8-9,12,16H,4-5,7,10-11,13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -2.3046  SlogP: 0.63962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589548  Sterimol/B1: 2.54224  Sterimol/B2: 2.55797  Sterimol/B3: 4.4874
  Sterimol/B4: 6.58245  Sterimol/L: 15.9225 
 
 Surface and Volume Properties
  Accessible surface: 565.198  Positive charged surface: 429.303  Negative charged surface: 135.895  Volume: 283.875
  Hydrophobic surface: 473.405  Hydrophilic surface: 91.793
 
 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:


MMs00893758
CHEMDIV-ZINC02933149