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ENAMINE-ZINC05271533

 MMsINC code: MMs01606816
Type: Neutral
Formula: C18H20N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)c1cc(n(C)c1C)C
InChI:   InChI=1/C18H19N3O3/c1-11-5-6-21-9-15(19-17(21)7-11)18(23)24-10-16(22)14-8-12(2)20(4)13(14)3/h5-9H,10H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=52.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -2.51964  SlogP: 2.54404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00689023  Sterimol/B1: 2.39107  Sterimol/B2: 2.42598  Sterimol/B3: 2.60019
  Sterimol/B4: 6.94681  Sterimol/L: 18.5373 
 
 Surface and Volume Properties
  Accessible surface: 604.297  Positive charged surface: 428.006  Negative charged surface: 176.291  Volume: 321.75
  Hydrophobic surface: 444.747  Hydrophilic surface: 159.55
 
 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


MMs01606817
ENAMINE-ZINC05271533