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PUBCHEM-ZINC05922267

 MMsINC code: MMs03444478
Type: Neutral
Formula: C5H13N
SMILES:   N(C(CC)C)C
InChI:   InChI=1/C5H13N/c1-4-5(2)6-3/h5-6H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.12482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.21367  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199033  Sterimol/B1: 2.55462  Sterimol/B2: 2.69093  Sterimol/B3: 2.87694
  Sterimol/B4: 4.78553  Sterimol/L: 8.74048 
 
 Surface and Volume Properties
  Accessible surface: 284.601  Positive charged surface: 235.336  Negative charged surface: 49.265  Volume: 114.25
  Hydrophobic surface: 225.27  Hydrophilic surface: 59.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03444479
PUBCHEM-ZINC05922267