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PUBCHEM-ZINC05501178

 MMsINC code: MMs03288688
Type: Ionized
Formula: C13H29N2O+
SMILES:   O=C(NCCC[NH+](CC)CC)C(CC)(C)C
InChI:   InChI=1/C13H28N2O/c1-6-13(4,5)12(16)14-10-9-11-15(7-2)8-3/h6-11H2,1-5H3,(H,14,16)/p+1

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Potential Energy
Epot(MMFF94)=19.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.388 g/mol  logS: -1.62069  SlogP: 0.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626584  Sterimol/B1: 3.36917  Sterimol/B2: 3.62755  Sterimol/B3: 4.05825
  Sterimol/B4: 4.7929  Sterimol/L: 15.9371 
 
 Surface and Volume Properties
  Accessible surface: 535.12  Positive charged surface: 415.697  Negative charged surface: 119.423  Volume: 272.625
  Hydrophobic surface: 397.918  Hydrophilic surface: 137.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03288687
PUBCHEM-ZINC05501178