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CHEMBRIDGE-ZINC04691445

 MMsINC code: MMs00777259
Type: Tautomer
Formula: C14H24N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C)Cc1ccc(cc1)CC
InChI:   InChI=1/C14H22N2/c1-3-13-4-6-14(7-5-13)12-16-10-8-15(2)9-11-16/h4-7H,3,8-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -2.24342  SlogP: -0.57143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081025  Sterimol/B1: 3.44071  Sterimol/B2: 3.70047  Sterimol/B3: 4.09123
  Sterimol/B4: 4.09467  Sterimol/L: 16.089 
 
 Surface and Volume Properties
  Accessible surface: 486.989  Positive charged surface: 406.469  Negative charged surface: 80.5199  Volume: 257
  Hydrophobic surface: 399.153  Hydrophilic surface: 87.836
 
 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:


MMs00777258
CHEMBRIDGE-ZINC04691445