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ASINEX-ZINC00273493

 MMsINC code: MMs00105282
Type: Tautomer
Formula: C19H21N3O3
SMILES:   O=C1C(C(=O)C)C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O3/c1-13-4-6-15(7-5-13)17-16(14(2)23)18(24)19(25)22(17)10-3-9-21-11-8-20-12-21/h4-8,11-12,16-17H,3,9-10H2,1-2H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=58.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -2.96866  SlogP: 2.30132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118067  Sterimol/B1: 2.13716  Sterimol/B2: 3.43316  Sterimol/B3: 3.99105
  Sterimol/B4: 9.51207  Sterimol/L: 15.596 
 
 Surface and Volume Properties
  Accessible surface: 581.189  Positive charged surface: 367.16  Negative charged surface: 214.028  Volume: 327.875
  Hydrophobic surface: 436.307  Hydrophilic surface: 144.882
 
 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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Parent related molecule:


MMs00105281
ASINEX-ZINC00273493