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BACHEM-ZINC02556625

 MMsINC code: MMs00483730
Type: Neutral
Formula: C12H26N4O2
SMILES:   O=C(NC(CC(C)C)C(=O)N)C(N)CCCCN
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)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.366 g/mol  logS: -1.58912  SlogP: -0.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115524  Sterimol/B1: 2.40629  Sterimol/B2: 2.50993  Sterimol/B3: 6.19136
  Sterimol/B4: 7.10574  Sterimol/L: 15.7558 
 
 Surface and Volume Properties
  Accessible surface: 543.738  Positive charged surface: 413.573  Negative charged surface: 130.165  Volume: 270.875
  Hydrophobic surface: 263.708  Hydrophilic surface: 280.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00483731
BACHEM-ZINC02556625