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ACDBLOCKS-ZINC04234855

 MMsINC code: MMs00002115
Type: Tautomer
Formula: C13H28N2+2
SMILES:   [NH2+]1CCCCC1C[NH+]1C(CCCC1C)C
InChI:   InChI=1/C13H26N2/c1-11-6-5-7-12(2)15(11)10-13-8-3-4-9-14-13/h11-14H,3-10H2,1-2H3/p+2/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -1.36931  SlogP: -0.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177433  Sterimol/B1: 2.04138  Sterimol/B2: 3.79116  Sterimol/B3: 3.85669
  Sterimol/B4: 6.84321  Sterimol/L: 12.746 
 
 Surface and Volume Properties
  Accessible surface: 454.149  Positive charged surface: 383.724  Negative charged surface: 70.4249  Volume: 250.5
  Hydrophobic surface: 387.417  Hydrophilic surface: 66.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00002114
ACDBLOCKS-ZINC04234855