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ASINEX-ZINC02759121

 MMsINC code: MMs00277638
Type: Neutral
Formula: C21H27N3O5
SMILES:   o1nc(NC(=O)C(OC(=O)C(NC(=O)c2ccccc2)CC(C)C)CC)cc1C
InChI:   InChI=1/C21H27N3O5/c1-5-17(20(26)23-18-12-14(4)29-24-18)28-21(27)16(11-13(2)3)22-19(25)15-9-7-6-8-10-15/h6-10,12-13,16-17H,5,11H2,1-4H3,(H,22,25)(H,23,24,26)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=95.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -5.29501  SlogP: 3.08802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120663  Sterimol/B1: 2.35908  Sterimol/B2: 2.62002  Sterimol/B3: 6.49024
  Sterimol/B4: 7.51708  Sterimol/L: 20.3177 
 
 Surface and Volume Properties
  Accessible surface: 705.856  Positive charged surface: 412.283  Negative charged surface: 293.572  Volume: 387.5
  Hydrophobic surface: 522.35  Hydrophilic surface: 183.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.