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ASINEX-ZINC00783819

 MMsINC code: MMs00162623
Type: Neutral
Formula: C22H25NO3
SMILES:   OC1(c2c(N(C(C)C)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25NO3/c1-14(2)16-9-11-17(12-10-16)20(24)13-22(26)18-7-5-6-8-19(18)23(15(3)4)21(22)25/h5-12,14-15,26H,13H2,1-4H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=96.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -5.54079  SlogP: 4.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853468  Sterimol/B1: 2.10645  Sterimol/B2: 4.29837  Sterimol/B3: 6.0878
  Sterimol/B4: 6.64516  Sterimol/L: 16.3381 
 
 Surface and Volume Properties
  Accessible surface: 626.2  Positive charged surface: 387.797  Negative charged surface: 238.402  Volume: 354.25
  Hydrophobic surface: 487.781  Hydrophilic surface: 138.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.