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PUBCHEM-ZINC05158504

 MMsINC code: MMs03214746
Type: Neutral
Formula: C10H15N
SMILES:   N#CC\C(=C/CC=C(C)C)\C
InChI:   InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5-6H,4,7H2,1-3H3/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9579 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: 0.141207  Sterimol/B1: 2.37617  Sterimol/B2: 3.76804  Sterimol/B3: 4.16522
  Sterimol/B4: 4.66172  Sterimol/L: 11.44 
 
 Surface and Volume Properties
  Accessible surface: 393.728  Positive charged surface: 255.987  Negative charged surface: 137.741  Volume: 179.125
  Hydrophobic surface: 297.641  Hydrophilic surface: 96.087
 
 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.