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PUBCHEM-ZINC06384953

 MMsINC code: MMs03699223
Type: Neutral
Formula: C5H12N-
SMILES:   N(CC)(CC)[CH2-]
InChI:   InChI=1/C5H12N/c1-4-6(3)5-2/h3-5H2,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.37193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.158 g/mol  logS: -0.12439  SlogP: 1.11979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124996  Sterimol/B1: 2.57382  Sterimol/B2: 3.16198  Sterimol/B3: 3.19618
  Sterimol/B4: 3.42674  Sterimol/L: 9.63712 
 
 Surface and Volume Properties
  Accessible surface: 282.544  Positive charged surface: 183.413  Negative charged surface: 99.1306  Volume: 112.375
  Hydrophobic surface: 204.028  Hydrophilic surface: 78.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.