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ENAMINE-ZINC04485247

 MMsINC code: MMs01541484
Type: Neutral
Formula: C19H22N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)c1cc(n(CCC)c1C)C
InChI:   InChI=1/C19H21N3O3/c1-4-8-22-13(2)10-15(14(22)3)17(23)12-25-19(24)16-11-21-9-6-5-7-18(21)20-16/h5-7,9-11H,4,8,12H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=48.4718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -2.71822  SlogP: 2.93414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135463  Sterimol/B1: 2.45846  Sterimol/B2: 2.87492  Sterimol/B3: 3.57673
  Sterimol/B4: 6.44908  Sterimol/L: 20.4555 
 
 Surface and Volume Properties
  Accessible surface: 630.964  Positive charged surface: 434.227  Negative charged surface: 196.737  Volume: 337.125
  Hydrophobic surface: 452.696  Hydrophilic surface: 178.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01541485
ENAMINE-ZINC04485247