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ALFAAESAR-ZINC04682858

 MMsINC code: MMs00024945
Type: Neutral
Formula: C5H12N2
SMILES:   N1CC(N)CCC1
InChI:   InChI=1/C5H12N2/c6-5-2-1-3-7-4-5/h5,7H,1-4,6H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.39878  SlogP: -0.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217519  Sterimol/B1: 2.74082  Sterimol/B2: 2.75928  Sterimol/B3: 3.01862
  Sterimol/B4: 4.64115  Sterimol/L: 8.66578 
 
 Surface and Volume Properties
  Accessible surface: 282.04  Positive charged surface: 244.874  Negative charged surface: 37.1658  Volume: 113.875
  Hydrophobic surface: 190.711  Hydrophilic surface: 91.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00024946
ALFAAESAR-ZINC04682858