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CHEMBRIDGE-ZINC04728938

 MMsINC code: MMs00780963
Type: Ionized
Formula: C19H39N2O+
SMILES:   O=C(N(CCC[NH+](C)C)C1CCCCCCCCCCC1)C
InChI:   InChI=1/C19H38N2O/c1-18(22)21(17-13-16-20(2)3)19-14-11-9-7-5-4-6-8-10-12-15-19/h19H,4-17H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=45.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.534 g/mol  logS: -4.30221  SlogP: 3.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141416  Sterimol/B1: 2.27165  Sterimol/B2: 2.50556  Sterimol/B3: 6.72617
  Sterimol/B4: 7.92156  Sterimol/L: 15.7037 
 
 Surface and Volume Properties
  Accessible surface: 611.781  Positive charged surface: 515.59  Negative charged surface: 96.1913  Volume: 367.375
  Hydrophobic surface: 520.779  Hydrophilic surface: 91.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00780962
CHEMBRIDGE-ZINC04728938