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PUBCHEM-ZINC05290886

 MMsINC code: MMs03233952
Type: Neutral
Formula: C10H15N
SMILES:   N#C\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.9788  SlogP: 3.20268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109009  Sterimol/B1: 2.48566  Sterimol/B2: 3.81633  Sterimol/B3: 4.07994
  Sterimol/B4: 4.62494  Sterimol/L: 11.6332 
 
 Surface and Volume Properties
  Accessible surface: 384.269  Positive charged surface: 238.176  Negative charged surface: 146.093  Volume: 179.375
  Hydrophobic surface: 302.165  Hydrophilic surface: 82.104
 
 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.