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OAKWOOD-ZINC04298937

 MMsINC code: MMs02552522
Type: Ionized
Formula: C13H31N2+
SMILES:   [NH+](CC(N)C)(CCCCC)CCCCC
InChI:   InChI=1/C13H30N2/c1-4-6-8-10-15(12-13(3)14)11-9-7-5-2/h13H,4-12,14H2,1-3H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=20.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.405 g/mol  logS: -2.60145  SlogP: 1.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675831  Sterimol/B1: 2.58386  Sterimol/B2: 3.14834  Sterimol/B3: 3.30557
  Sterimol/B4: 7.50172  Sterimol/L: 17.1585 
 
 Surface and Volume Properties
  Accessible surface: 540.715  Positive charged surface: 449.693  Negative charged surface: 91.0223  Volume: 271.625
  Hydrophobic surface: 415.687  Hydrophilic surface: 125.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02552520
OAKWOOD-ZINC04298937