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ASINEX-ZINC04992585

 MMsINC code: MMs00424671
Type: Tautomer
Formula: C11H18N2+2
SMILES:   [NH3+]CCC[NH+]1Cc2c(C1)cccc2
InChI:   InChI=1/C11H16N2/c12-6-3-7-13-8-10-4-1-2-5-11(10)9-13/h1-2,4-5H,3,6-9,12H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -1.22308  SlogP: -0.2501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384912  Sterimol/B1: 2.81151  Sterimol/B2: 2.93802  Sterimol/B3: 3.50218
  Sterimol/B4: 4.36792  Sterimol/L: 14.2776 
 
 Surface and Volume Properties
  Accessible surface: 422.677  Positive charged surface: 338.023  Negative charged surface: 84.6542  Volume: 201
  Hydrophobic surface: 314.897  Hydrophilic surface: 107.78
 
 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:


MMs00424670
ASINEX-ZINC04992585