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PUBCHEM-ZINC06267984

 MMsINC code: MMs03648907
Type: Ionized
Formula: C16H32N3O2+
SMILES:   O=C(NC1CCCC(C)C1C)CCC(=O)NCC[NH+](C)C
InChI:   InChI=1/C16H31N3O2/c1-12-6-5-7-14(13(12)2)18-16(21)9-8-15(20)17-10-11-19(3)4/h12-14H,5-11H2,1-4H3,(H,17,20)(H,18,21)/p+1/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=16.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.451 g/mol  logS: -1.76115  SlogP: -0.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485665  Sterimol/B1: 2.42487  Sterimol/B2: 3.23867  Sterimol/B3: 4.81674
  Sterimol/B4: 6.18764  Sterimol/L: 18.7692 
 
 Surface and Volume Properties
  Accessible surface: 617.019  Positive charged surface: 515.644  Negative charged surface: 101.375  Volume: 328.875
  Hydrophobic surface: 442.705  Hydrophilic surface: 174.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03648906
PUBCHEM-ZINC06267984