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ALFAAESAR-ZINC02034506

 MMsINC code: MMs00022429
Type: Neutral
Formula: C5H13N
SMILES:   NC(C(C)C)C
InChI:   InChI=1/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.67079 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: 0.236063  Sterimol/B1: 2.92391  Sterimol/B2: 2.95281  Sterimol/B3: 3.10865
  Sterimol/B4: 4.36996  Sterimol/L: 8.39284 
 
 Surface and Volume Properties
  Accessible surface: 275.166  Positive charged surface: 202.159  Negative charged surface: 73.0076  Volume: 113
  Hydrophobic surface: 165.392  Hydrophilic surface: 109.774
 
 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


MMs00022430
ALFAAESAR-ZINC02034506