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ALFAAESAR-ZINC02390372

 MMsINC code: MMs00023181
Type: Tautomer
Formula: C7H13N
SMILES:   N(CC#CCC)(C)C
InChI:   InChI=1/C7H13N/c1-4-5-6-7-8(2)3/h4,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.60184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -1.2527  SlogP: 0.961408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103638  Sterimol/B1: 2.19698  Sterimol/B2: 3.31212  Sterimol/B3: 3.56936
  Sterimol/B4: 3.87048  Sterimol/L: 11.2304 
 
 Surface and Volume Properties
  Accessible surface: 345.156  Positive charged surface: 289.793  Negative charged surface: 55.3633  Volume: 141.5
  Hydrophobic surface: 282.378  Hydrophilic surface: 62.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00023180
ALFAAESAR-ZINC02390372