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CHEMBRIDGE-ZINC04977520

 MMsINC code: MMs00816565
Type: Neutral
Formula: C16H28N2+2
SMILES:   [NH+](Cc1ccc(cc1)CC)(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C16H26N2/c1-4-14-5-7-15(8-6-14)13-18(3)16-9-11-17(2)12-10-16/h5-8,16H,4,9-13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.64696  SlogP: 0.20717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497933  Sterimol/B1: 2.83256  Sterimol/B2: 3.07592  Sterimol/B3: 3.44914
  Sterimol/B4: 5.64595  Sterimol/L: 17.239 
 
 Surface and Volume Properties
  Accessible surface: 532.618  Positive charged surface: 443.931  Negative charged surface: 88.6878  Volume: 292.5
  Hydrophobic surface: 437.536  Hydrophilic surface: 95.082
 
 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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Ions/Tautomers related molecules


MMs00816566
CHEMBRIDGE-ZINC04977520