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SIAL-ZINC03070181

 MMsINC code: MMs03914854
Type: Neutral
Formula: C13H23N
SMILES:   N1(CCCCC1)C\C(=C\CC(C)=C)\C
InChI:   InChI=1/C13H23N/c1-12(2)7-8-13(3)11-14-9-5-4-6-10-14/h8H,1,4-7,9-11H2,2-3H3/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -2.41425  SlogP: 3.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200451  Sterimol/B1: 2.49319  Sterimol/B2: 2.90247  Sterimol/B3: 4.8783
  Sterimol/B4: 5.96164  Sterimol/L: 12.366 
 
 Surface and Volume Properties
  Accessible surface: 453.402  Positive charged surface: 345.836  Negative charged surface: 107.567  Volume: 231.625
  Hydrophobic surface: 400.615  Hydrophilic surface: 52.787
 
 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


MMs03914855
SIAL-ZINC03070181