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CHEMBRIDGE-ZINC04947616

 MMsINC code: MMs00812455
Type: Tautomer
Formula: C14H26N2+2
SMILES:   [NH+](Cc1ccc(cc1C)C)(CC[NH+](C)C)C
InChI:   InChI=1/C14H24N2/c1-12-6-7-14(13(2)10-12)11-16(5)9-8-15(3)4/h6-7,10H,8-9,11H2,1-5H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -2.05328  SlogP: -0.27096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717565  Sterimol/B1: 2.59611  Sterimol/B2: 4.05484  Sterimol/B3: 4.32219
  Sterimol/B4: 4.43239  Sterimol/L: 15.6547 
 
 Surface and Volume Properties
  Accessible surface: 509.407  Positive charged surface: 415.881  Negative charged surface: 93.5256  Volume: 266.75
  Hydrophobic surface: 422.647  Hydrophilic surface: 86.76
 
 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:


MMs00812454
CHEMBRIDGE-ZINC04947616