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CHEMBLOCK-ZINC04751436

 MMsINC code: MMs00576705
Type: Ionized
Formula: C14H30N2O+2
SMILES:   OC1C2C([NH+](CC1)CCC[NH+](C)C)CCCC2
InChI:   InChI=1/C14H28N2O/c1-15(2)9-5-10-16-11-8-14(17)12-6-3-4-7-13(12)16/h12-14,17H,3-11H2,1-2H3/p+2/t12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=40.5505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.407 g/mol  logS: -1.03308  SlogP: -1.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516658  Sterimol/B1: 2.61089  Sterimol/B2: 3.35533  Sterimol/B3: 3.78531
  Sterimol/B4: 6.2829  Sterimol/L: 14.7583 
 
 Surface and Volume Properties
  Accessible surface: 509.606  Positive charged surface: 462.946  Negative charged surface: 46.66  Volume: 274.625
  Hydrophobic surface: 397.637  Hydrophilic surface: 111.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00576704
CHEMBLOCK-ZINC04751436