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PUBCHEM-ZINC03622416

 MMsINC code: MMs03024671
Type: Neutral
Formula: C14H27N3O
SMILES:   O=C(NC1CCN(C1)C1CCCCC1)NC(C)C
InChI:   InChI=1/C14H27N3O/c1-11(2)15-14(18)16-12-8-9-17(10-12)13-6-4-3-5-7-13/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.185245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.39 g/mol  logS: -1.97839  SlogP: 2.101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376977  Sterimol/B1: 2.73511  Sterimol/B2: 2.95346  Sterimol/B3: 3.41
  Sterimol/B4: 5.485  Sterimol/L: 17.0861 
 
 Surface and Volume Properties
  Accessible surface: 531.952  Positive charged surface: 430.42  Negative charged surface: 101.531  Volume: 275.25
  Hydrophobic surface: 432.726  Hydrophilic surface: 99.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03024672
PUBCHEM-ZINC03622416