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ACDBLOCKS-ZINC04234858

 MMsINC code: MMs00002119
Type: Tautomer
Formula: C12H26N2+2
SMILES:   [NH2+]1CCCCC1C[NH+]1CCCCC1C
InChI:   InChI=1/C12H24N2/c1-11-6-3-5-9-14(11)10-12-7-2-4-8-13-12/h11-13H,2-10H2,1H3/p+2/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=53.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.0421  SlogP: -0.4404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173799  Sterimol/B1: 2.35192  Sterimol/B2: 2.69034  Sterimol/B3: 4.47078
  Sterimol/B4: 6.29712  Sterimol/L: 12.523 
 
 Surface and Volume Properties
  Accessible surface: 430.831  Positive charged surface: 375.652  Negative charged surface: 55.1792  Volume: 231.375
  Hydrophobic surface: 377.207  Hydrophilic surface: 53.624
 
 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:


MMs00002118
ACDBLOCKS-ZINC04234858