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PUBCHEM-ZINC05624761

 MMsINC code: MMs03327277
Type: Ionized
Formula: C16H29N2O+
SMILES:   O=C(NCCC=1CCCCC=1)C[NH2+]C1CCCCC1
InChI:   InChI=1/C16H28N2O/c19-16(13-18-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h7,15,18H,1-6,8-13H2,(H,17,19)/p+1

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Potential Energy
Epot(MMFF94)=20.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.421 g/mol  logS: -2.94415  SlogP: 1.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357878  Sterimol/B1: 3.10581  Sterimol/B2: 3.39938  Sterimol/B3: 3.53338
  Sterimol/B4: 3.83672  Sterimol/L: 19.2862 
 
 Surface and Volume Properties
  Accessible surface: 576.517  Positive charged surface: 472.034  Negative charged surface: 104.483  Volume: 296.125
  Hydrophobic surface: 489.457  Hydrophilic surface: 87.06
 
 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:


MMs03327276
PUBCHEM-ZINC05624761