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ASINEX-ZINC04385909

 MMsINC code: MMs00330573
Type: Neutral
Formula: C18H23N3O4
SMILES:   OC1(Cc2[nH]nc(O)c2C(C1C(OC)=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C18H23N3O4/c1-18(24)9-12-14(16(22)20-19-12)13(15(18)17(23)25-4)10-5-7-11(8-6-10)21(2)3/h5-8,13,15,24H,9H2,1-4H3,(H2,19,20,22)/t13-,15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=99.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -2.00124  SlogP: 1.40947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141805  Sterimol/B1: 3.19288  Sterimol/B2: 4.6278  Sterimol/B3: 5.16833
  Sterimol/B4: 7.32515  Sterimol/L: 14.4409 
 
 Surface and Volume Properties
  Accessible surface: 573.207  Positive charged surface: 447.75  Negative charged surface: 125.457  Volume: 326.125
  Hydrophobic surface: 391.687  Hydrophilic surface: 181.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00330574
ASINEX-ZINC04385909