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ASINEX-ZINC00847093

MMsINC code: MMs00190748

Type: Tautomer
Formula: C21H25N3O3
SMILES:   O=C1C(C(=O)C)C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H25N3O3/c1-14(2)16-5-7-17(8-6-16)19-18(15(3)25)20(26)21(27)24(19)11-4-10-23-12-9-22-13-23/h5-9,12-14,18-19H,4,10-11H2,1-3H3/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=63.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.9991  SlogP: 3.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108765  Sterimol/B1: 2.1602  Sterimol/B2: 3.83279  Sterimol/B3: 4.44539
  Sterimol/B4: 9.59352  Sterimol/L: 17.6397 
 
 Surface and Volume Properties
  Accessible surface: 635.703  Positive charged surface: 426.69  Negative charged surface: 209.014  Volume: 362.625
  Hydrophobic surface: 456.984  Hydrophilic surface: 178.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00190747
ASINEX-ZINC00847093