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NCID-ZINC01666136

 MMsINC code: MMs02302301
Type: Tautomer
Formula: C10H19N
SMILES:   N(CCC)(CCC)CC#CC
InChI:   InChI=1/C10H19N/c1-4-7-10-11(8-5-2)9-6-3/h5-6,8-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.79544  SlogP: 2.13171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121375  Sterimol/B1: 2.18914  Sterimol/B2: 2.84869  Sterimol/B3: 3.33185
  Sterimol/B4: 7.10741  Sterimol/L: 12.8114 
 
 Surface and Volume Properties
  Accessible surface: 418.473  Positive charged surface: 296.588  Negative charged surface: 121.885  Volume: 192.75
  Hydrophobic surface: 324.352  Hydrophilic surface: 94.121
 
 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:


MMs02302300
NCID-ZINC01666136