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NCID-ZINC01677420

 MMsINC code: MMs02312420
Type: Ionized
Formula: C12H28N2O+2
SMILES:   O=C(CCCC[NH+](C)C)CC[N+](C)(C)C
InChI:   InChI=1/C12H27N2O/c1-13(2)10-7-6-8-12(15)9-11-14(3,4)5/h6-11H2,1-5H3/q+1/p+1

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Potential Energy
Epot(MMFF94)=28.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.369 g/mol  logS: 0.26972  SlogP: -0.0334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417992  Sterimol/B1: 2.21145  Sterimol/B2: 2.86332  Sterimol/B3: 3.85163
  Sterimol/B4: 4.7817  Sterimol/L: 17.2169 
 
 Surface and Volume Properties
  Accessible surface: 513.034  Positive charged surface: 480.386  Negative charged surface: 32.6481  Volume: 259.375
  Hydrophobic surface: 373.576  Hydrophilic surface: 139.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02312419
NCID-ZINC01677420