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PUBCHEM-ZINC05962968

 MMsINC code: MMs03463303
Type: Ionized
Formula: C12H28N2+2
SMILES:   [NH2+](C(C)C)C1CCCCC1[NH2+]C(C)C
InChI:   InChI=1/C12H26N2/c1-9(2)13-11-7-5-6-8-12(11)14-10(3)4/h9-14H,5-8H2,1-4H3/p+2/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=55.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.3404  SlogP: 0.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21803  Sterimol/B1: 2.19405  Sterimol/B2: 2.27933  Sterimol/B3: 4.97434
  Sterimol/B4: 7.61293  Sterimol/L: 11.6332 
 
 Surface and Volume Properties
  Accessible surface: 459.586  Positive charged surface: 362.257  Negative charged surface: 97.3291  Volume: 246.5
  Hydrophobic surface: 368.059  Hydrophilic surface: 91.527
 
 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:


MMs03463302
PUBCHEM-ZINC05962968