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PUBCHEM-ZINC06562594

 MMsINC code: MMs03796572
Type: Neutral
Formula: C14H25N
SMILES:   N(C(CC=C)C1CCCCC1)CCC=C
InChI:   InChI=1/C14H25N/c1-3-5-12-15-14(9-4-2)13-10-7-6-8-11-13/h3-4,13-15H,1-2,5-12H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.361 g/mol  logS: -2.91505  SlogP: 3.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140564  Sterimol/B1: 2.42471  Sterimol/B2: 3.31566  Sterimol/B3: 3.56154
  Sterimol/B4: 8.41178  Sterimol/L: 12.7341 
 
 Surface and Volume Properties
  Accessible surface: 483.108  Positive charged surface: 338.138  Negative charged surface: 144.971  Volume: 249
  Hydrophobic surface: 379.634  Hydrophilic surface: 103.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03796573
PUBCHEM-ZINC06562594