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PUBCHEM-ZINC06293515

 MMsINC code: MMs03661079
Type: Neutral
Formula: C13H21N
SMILES:   N(C(CC=C)C1CCCCC1)CC#C
InChI:   InChI=1/C13H21N/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h2-3,12-14H,1,5-11H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -3.1421  SlogP: 2.73421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092038  Sterimol/B1: 2.097  Sterimol/B2: 2.55629  Sterimol/B3: 3.48128
  Sterimol/B4: 7.3545  Sterimol/L: 12.3866 
 
 Surface and Volume Properties
  Accessible surface: 443.038  Positive charged surface: 287.745  Negative charged surface: 155.294  Volume: 227.125
  Hydrophobic surface: 377  Hydrophilic surface: 66.038
 
 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


MMs03661080
PUBCHEM-ZINC06293515