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PUBCHEM-ZINC05133993

 MMsINC code: MMs03208936
Type: Ionized
Formula: C13H28N2+2
SMILES:   [NH3+]C1CCCCC1CC1CCC([NH3+])CC1
InChI:   InChI=1/C13H26N2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h10-13H,1-9,14-15H2/p+2/t10-,11-,12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -1.81765  SlogP: 0.9779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910579  Sterimol/B1: 2.254  Sterimol/B2: 2.5126  Sterimol/B3: 4.11414
  Sterimol/B4: 5.68982  Sterimol/L: 13.7465 
 
 Surface and Volume Properties
  Accessible surface: 464.112  Positive charged surface: 416.257  Negative charged surface: 47.8553  Volume: 246.375
  Hydrophobic surface: 345.732  Hydrophilic surface: 118.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03208935
PUBCHEM-ZINC05133993