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ENAMINE-ZINC05271932

 MMsINC code: MMs01606924
Type: Neutral
Formula: C19H19FN3O3+
SMILES:   Fc1ccc(N(C(=O)COC(=O)c2[nH+]c3n(c2)C=CC(=C3)C)CC)cc1
InChI:   InChI=1/C19H18FN3O3/c1-3-23(15-6-4-14(20)5-7-15)18(24)12-26-19(25)16-11-22-9-8-13(2)10-17(22)21-16/h4-11H,3,12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=69.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.377 g/mol  logS: -3.96901  SlogP: 2.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152526  Sterimol/B1: 2.18722  Sterimol/B2: 2.85189  Sterimol/B3: 3.72294
  Sterimol/B4: 7.74622  Sterimol/L: 18.2972 
 
 Surface and Volume Properties
  Accessible surface: 624.823  Positive charged surface: 401.897  Negative charged surface: 222.926  Volume: 334.125
  Hydrophobic surface: 459.346  Hydrophilic surface: 165.477
 
 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


MMs01606925
ENAMINE-ZINC05271932