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MAYBRIDGE-ZINC01033493

 MMsINC code: MMs02150313
Type: Neutral
Formula: C19H23N3O4
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N2CC(CCC2)C(OCC)=O)c1C
InChI:   InChI=1/C19H23N3O4/c1-3-25-18(23)15-10-7-11-22(12-15)19(24)20-16-13(2)26-21-17(16)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H,20,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.72136  SlogP: 3.45702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776992  Sterimol/B1: 2.27769  Sterimol/B2: 4.37388  Sterimol/B3: 5.57998
  Sterimol/B4: 6.06887  Sterimol/L: 18.467 
 
 Surface and Volume Properties
  Accessible surface: 629.035  Positive charged surface: 409.912  Negative charged surface: 219.124  Volume: 341.75
  Hydrophobic surface: 528.453  Hydrophilic surface: 100.582
 
 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.