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ALFAAESAR-ZINC02560588

 MMsINC code: MMs00023767
Type: Neutral
Formula: C5H13N
SMILES:   N(CCC)CC
InChI:   InChI=1/C5H13N/c1-3-5-6-4-2/h6H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.50125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.21367  SlogP: 1.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755122  Sterimol/B1: 2.50313  Sterimol/B2: 2.60104  Sterimol/B3: 2.63974
  Sterimol/B4: 3.01135  Sterimol/L: 10.8575 
 
 Surface and Volume Properties
  Accessible surface: 297.595  Positive charged surface: 240.596  Negative charged surface: 56.9996  Volume: 115.375
  Hydrophobic surface: 232.962  Hydrophilic surface: 64.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00023768
ALFAAESAR-ZINC02560588