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PUBCHEM-ZINC05962656

 MMsINC code: MMs03462907
Type: Neutral
Formula: C5H12N-
SMILES:   [NH-]CCC(C)C
InChI:   InChI=1/C5H12N/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.37371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.158 g/mol  logS: -0.86571  SlogP: 1.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156209  Sterimol/B1: 2.50662  Sterimol/B2: 2.84571  Sterimol/B3: 2.93272
  Sterimol/B4: 4.2727  Sterimol/L: 9.43746 
 
 Surface and Volume Properties
  Accessible surface: 280.555  Positive charged surface: 199.621  Negative charged surface: 80.9343  Volume: 109.625
  Hydrophobic surface: 180.469  Hydrophilic surface: 100.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  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: no related molecules available.