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PUBCHEM-ZINC05158280

 MMsINC code: MMs03214558
Type: Neutral
Formula: C10H15N
SMILES:   N#CC\C(=C/CCC(C)=C)\C
InChI:   InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h6H,1,4-5,7H2,2-3H3/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.84377  SlogP: 3.20268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121039  Sterimol/B1: 2.94401  Sterimol/B2: 3.43436  Sterimol/B3: 3.73101
  Sterimol/B4: 4.8424  Sterimol/L: 11.6711 
 
 Surface and Volume Properties
  Accessible surface: 394.052  Positive charged surface: 243.35  Negative charged surface: 150.702  Volume: 181.625
  Hydrophobic surface: 274.43  Hydrophilic surface: 119.622
 
 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.