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ASINEX-ZINC02759119

 MMsINC code: MMs00277636
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-/m1/s1

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Potential Energy
Epot(MMFF94)=103.413 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: 0.0586042  Sterimol/B1: 2.2112  Sterimol/B2: 2.32434  Sterimol/B3: 5.42144
  Sterimol/B4: 9.44516  Sterimol/L: 20.2796 
 
 Surface and Volume Properties
  Accessible surface: 702.369  Positive charged surface: 421.313  Negative charged surface: 281.056  Volume: 383.625
  Hydrophobic surface: 531.046  Hydrophilic surface: 171.323
 
 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.