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BACHEM-ZINC02556625

 MMsINC code: MMs00483731
Type: Ionized
Formula: C12H28N4O2+2
SMILES:   O=C(N)C(NC(=O)C([NH3+])CCCC[NH3+])CC(C)C
InChI:   InChI=1/C12H26N4O2/c1-8(2)7-10(11(15)17)16-12(18)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H2,15,17)(H,16,18)/p+2/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.382 g/mol  logS: -1.54034  SlogP: -1.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124727  Sterimol/B1: 2.30455  Sterimol/B2: 3.15081  Sterimol/B3: 5.98701
  Sterimol/B4: 6.86764  Sterimol/L: 15.3309 
 
 Surface and Volume Properties
  Accessible surface: 555.013  Positive charged surface: 441.544  Negative charged surface: 113.47  Volume: 276.5
  Hydrophobic surface: 258.045  Hydrophilic surface: 296.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00483730
BACHEM-ZINC02556625