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ALFAAESAR-ZINC01601802

 MMsINC code: MMs00021467
Type: Tautomer
Formula: C7H13N2+
SMILES:   [nH+]1ccn(c1)CCCC
InChI:   InChI=1/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.55416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.195 g/mol  logS: -0.90292  SlogP: 1.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10248  Sterimol/B1: 2.19356  Sterimol/B2: 3.50644  Sterimol/B3: 3.67969
  Sterimol/B4: 3.81783  Sterimol/L: 11.6936 
 
 Surface and Volume Properties
  Accessible surface: 341.682  Positive charged surface: 308.82  Negative charged surface: 32.8621  Volume: 144.875
  Hydrophobic surface: 213.452  Hydrophilic surface: 128.23
 
 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:


MMs00021466
ALFAAESAR-ZINC01601802