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NCID-ZINC01648992

 MMsINC code: MMs02289031
Type: Tautomer
Formula: C5H13N
SMILES:   NCC(C)(C)C
InChI:   InChI=1/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.21442  SlogP: 0.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.569991  Sterimol/B1: 1.969  Sterimol/B2: 3.23514  Sterimol/B3: 3.56048
  Sterimol/B4: 4.73977  Sterimol/L: 8.1913 
 
 Surface and Volume Properties
  Accessible surface: 276.289  Positive charged surface: 211.675  Negative charged surface: 64.6148  Volume: 111.75
  Hydrophobic surface: 167.352  Hydrophilic surface: 108.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Parent related molecule:


MMs02289030
NCID-ZINC01648992