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PUBCHEM-ZINC04589828

 MMsINC code: MMs03138415
Type: Ionized
Formula: C18H36N3O2+
SMILES:   O=C(NC1CCCC(C)C1C)CCC(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C18H35N3O2/c1-5-21(6-2)13-12-19-17(22)10-11-18(23)20-16-9-7-8-14(3)15(16)4/h14-16H,5-13H2,1-4H3,(H,19,22)(H,20,23)/p+1/t14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=19.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.505 g/mol  logS: -2.41557  SlogP: 0.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434377  Sterimol/B1: 2.28685  Sterimol/B2: 2.94647  Sterimol/B3: 4.62911
  Sterimol/B4: 6.11971  Sterimol/L: 19.9029 
 
 Surface and Volume Properties
  Accessible surface: 676.095  Positive charged surface: 534.404  Negative charged surface: 141.691  Volume: 365.625
  Hydrophobic surface: 495.371  Hydrophilic surface: 180.724
 
 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:


MMs03138414
PUBCHEM-ZINC04589828