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ENAMINE-ZINC00500191

 MMsINC code: MMs01231760
Type: Tautomer
Formula: C13H20N3+
SMILES:   [N+]12(CCCC1)CCN(CC2)c1ncccc1
InChI:   InChI=1/C13H20N3/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16/h1-2,5-6H,3-4,7-12H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -0.83414  SlogP: 1.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11746  Sterimol/B1: 2.6415  Sterimol/B2: 3.69274  Sterimol/B3: 3.89925
  Sterimol/B4: 4.81985  Sterimol/L: 13.8943 
 
 Surface and Volume Properties
  Accessible surface: 435.361  Positive charged surface: 356.026  Negative charged surface: 79.335  Volume: 229.75
  Hydrophobic surface: 391.69  Hydrophilic surface: 43.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01231759
ENAMINE-ZINC00500191