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ACROSORGANICS-ZINC04658584

 MMsINC code: MMs00018442
Type: Neutral
Formula: C5H13N
SMILES:   NCCC(C)C
InChI:   InChI=1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.57899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.84132  SlogP: 0.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161012  Sterimol/B1: 2.47718  Sterimol/B2: 2.78943  Sterimol/B3: 2.967
  Sterimol/B4: 4.35861  Sterimol/L: 9.45012 
 
 Surface and Volume Properties
  Accessible surface: 284.868  Positive charged surface: 226.292  Negative charged surface: 58.5756  Volume: 112.75
  Hydrophobic surface: 177.034  Hydrophilic surface: 107.834
 
 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


MMs00018443
ACROSORGANICS-ZINC04658584