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PUBCHEM-ZINC05158282

 MMsINC code: MMs03214559
Type: Neutral
Formula: C10H15N
SMILES:   N#C\C=C(/CCCC(C)=C)\C
InChI:   InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h7H,1,4-6H2,2-3H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -3.16362  SlogP: 3.20268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10992  Sterimol/B1: 2.28351  Sterimol/B2: 2.72228  Sterimol/B3: 3.68859
  Sterimol/B4: 4.89163  Sterimol/L: 12.5304 
 
 Surface and Volume Properties
  Accessible surface: 397.71  Positive charged surface: 241.852  Negative charged surface: 155.858  Volume: 181.375
  Hydrophobic surface: 282.259  Hydrophilic surface: 115.451
 
 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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Ions/Tautomers related molecules: no related molecules available.