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PUBCHEM-ZINC06654944

 MMsINC code: MMs03834711
Type: Neutral
Formula: C8H15N
SMILES:   N1(CCCC(C)=C1C)C
InChI:   InChI=1/C8H15N/c1-7-5-4-6-9(3)8(7)2/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -0.31664  SlogP: 2.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141788  Sterimol/B1: 2.9114  Sterimol/B2: 2.98745  Sterimol/B3: 3.70952
  Sterimol/B4: 5.04774  Sterimol/L: 9.03305 
 
 Surface and Volume Properties
  Accessible surface: 329.113  Positive charged surface: 267.724  Negative charged surface: 61.3895  Volume: 148.625
  Hydrophobic surface: 318.892  Hydrophilic surface: 10.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.