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PUBCHEM-ZINC06389835

 MMsINC code: MMs03702091
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH+]1(CCCC1c1cccnc1C)C
InChI:   InChI=1/C11H16N2/c1-9-10(5-3-7-12-9)11-6-4-8-13(11)2/h3,5,7,11H,4,6,8H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -0.83957  SlogP: 0.83512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266401  Sterimol/B1: 2.05012  Sterimol/B2: 3.20671  Sterimol/B3: 4.78205
  Sterimol/B4: 6.44253  Sterimol/L: 11.1553 
 
 Surface and Volume Properties
  Accessible surface: 391.957  Positive charged surface: 311.258  Negative charged surface: 80.6985  Volume: 200.25
  Hydrophobic surface: 344.912  Hydrophilic surface: 47.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03702090
PUBCHEM-ZINC06389835