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CHEMDIV-ZINC02119272

 MMsINC code: MMs00870867
Type: Neutral
Formula: C13H26N+
SMILES:   [NH+]1(CCCCC1)C(CCC=C(C)C)C
InChI:   InChI=1/C13H25N/c1-12(2)8-7-9-13(3)14-10-5-4-6-11-14/h8,13H,4-7,9-11H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -2.41302  SlogP: 2.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131989  Sterimol/B1: 2.27879  Sterimol/B2: 2.50534  Sterimol/B3: 4.61724
  Sterimol/B4: 6.29314  Sterimol/L: 13.6494 
 
 Surface and Volume Properties
  Accessible surface: 470.807  Positive charged surface: 369.382  Negative charged surface: 101.426  Volume: 243
  Hydrophobic surface: 427.847  Hydrophilic surface: 42.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00870868
CHEMDIV-ZINC02119272