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ALFAAESAR-ZINC05226116

 MMsINC code: MMs00025540
Type: Neutral
Formula: C6H16N2
SMILES:   N(CCCCN)CC
InChI:   InChI=1/C6H16N2/c1-2-8-6-4-3-5-7/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.93664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.22041  SlogP: 0.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046398  Sterimol/B1: 2.44362  Sterimol/B2: 2.48452  Sterimol/B3: 2.7842
  Sterimol/B4: 3.1426  Sterimol/L: 13.1183 
 
 Surface and Volume Properties
  Accessible surface: 355.914  Positive charged surface: 303.283  Negative charged surface: 52.6315  Volume: 144.875
  Hydrophobic surface: 245.126  Hydrophilic surface: 110.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00025541
ALFAAESAR-ZINC05226116