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ALFAAESAR-ZINC04682858

 MMsINC code: MMs00024946
Type: Tautomer
Formula: C5H14N2+2
SMILES:   [NH2+]1CC([NH3+])CCC1
InChI:   InChI=1/C5H12N2/c6-5-2-1-3-7-4-5/h5,7H,1-4,6H2/p+2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.44756  SlogP: -2.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203245  Sterimol/B1: 2.38919  Sterimol/B2: 2.74725  Sterimol/B3: 3.10541
  Sterimol/B4: 4.95301  Sterimol/L: 8.78247 
 
 Surface and Volume Properties
  Accessible surface: 289.913  Positive charged surface: 277.001  Negative charged surface: 12.9119  Volume: 119.125
  Hydrophobic surface: 166.632  Hydrophilic surface: 123.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00024945
ALFAAESAR-ZINC04682858