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PUBCHEM-ZINC00277499

 MMsINC code: MMs02649160
Type: Ionized
Formula: C14H26N2+2
SMILES:   [NH+](Cc1cc(ccc1)C)(CC[NH+](C)C)CC
InChI:   InChI=1/C14H24N2/c1-5-16(10-9-15(3)4)12-14-8-6-7-13(2)11-14/h6-8,11H,5,9-10,12H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -1.90657  SlogP: -0.18928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179608  Sterimol/B1: 2.32824  Sterimol/B2: 3.70796  Sterimol/B3: 3.84505
  Sterimol/B4: 8.43213  Sterimol/L: 12.325 
 
 Surface and Volume Properties
  Accessible surface: 518.687  Positive charged surface: 415.531  Negative charged surface: 103.156  Volume: 268.25
  Hydrophobic surface: 424.319  Hydrophilic surface: 94.368
 
 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:


MMs02649159
PUBCHEM-ZINC00277499