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NCID-ZINC01717658

 MMsINC code: MMs02343070
Type: Ionized
Formula: C12H30N2O+2
SMILES:   OC(C(CC[NH+](CC)CC)C[NH+](C)C)C
InChI:   InChI=1/C12H28N2O/c1-6-14(7-2)9-8-12(11(3)15)10-13(4)5/h11-12,15H,6-10H2,1-5H3/p+2/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=37.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.385 g/mol  logS: -0.39473  SlogP: -1.5573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171867  Sterimol/B1: 2.18664  Sterimol/B2: 4.29491  Sterimol/B3: 4.69197
  Sterimol/B4: 5.74994  Sterimol/L: 13.4988 
 
 Surface and Volume Properties
  Accessible surface: 507.744  Positive charged surface: 437.785  Negative charged surface: 69.9589  Volume: 265.375
  Hydrophobic surface: 351.898  Hydrophilic surface: 155.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02343069
NCID-ZINC01717658