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ALFAAESAR-ZINC02034504

 MMsINC code: MMs00022428
Type: Tautomer
Formula: C5H13N
SMILES:   NC(C(C)C)C
InChI:   InChI=1/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.32353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.33986  SlogP: 0.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380729  Sterimol/B1: 2.40002  Sterimol/B2: 2.7696  Sterimol/B3: 3.37723
  Sterimol/B4: 4.22154  Sterimol/L: 8.50911 
 
 Surface and Volume Properties
  Accessible surface: 274.131  Positive charged surface: 205.669  Negative charged surface: 68.4614  Volume: 112
  Hydrophobic surface: 168.076  Hydrophilic surface: 106.055
 
 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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Parent related molecule:


MMs00022427
ALFAAESAR-ZINC02034504