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PUBCHEM-ZINC03622417

 MMsINC code: MMs03024674
Type: Ionized
Formula: C14H28N3O+
SMILES:   O=C(NC1CC[NH+](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)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.961558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.954  SlogP: 0.6839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493975  Sterimol/B1: 2.34931  Sterimol/B2: 4.03997  Sterimol/B3: 4.31439
  Sterimol/B4: 4.80174  Sterimol/L: 17.2484 
 
 Surface and Volume Properties
  Accessible surface: 535.843  Positive charged surface: 441.798  Negative charged surface: 94.0446  Volume: 281.125
  Hydrophobic surface: 421.596  Hydrophilic surface: 114.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03024673
PUBCHEM-ZINC03622417