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IFLAB-ZINC00117846

 MMsINC code: MMs01974207
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C(C(=O)N\N=C\c1ccc(OCC)cc1)C)c1cc(ccc1)C
InChI:   InChI=1/C19H22N2O3/c1-4-23-17-10-8-16(9-11-17)13-20-21-19(22)15(3)24-18-7-5-6-14(2)12-18/h5-13,15H,4H2,1-3H3,(H,21,22)/b20-13+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=108.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -4.79369  SlogP: 3.31132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170081  Sterimol/B1: 2.87527  Sterimol/B2: 2.9088  Sterimol/B3: 4.00808
  Sterimol/B4: 6.30912  Sterimol/L: 21.5022 
 
 Surface and Volume Properties
  Accessible surface: 652.496  Positive charged surface: 411.032  Negative charged surface: 241.464  Volume: 329.375
  Hydrophobic surface: 520.376  Hydrophilic surface: 132.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01974208
IFLAB-ZINC00117846