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ASINEX-ZINC00720027

 MMsINC code: MMs00153247
Type: Neutral
Formula: C22H22N2O4
SMILES:   Oc1cc(ccc1)C1Nc2c(NC3=C1C(=O)C(C(OC)=O)C(C3)C)cccc2
InChI:   InChI=1/C22H22N2O4/c1-12-10-17-19(21(26)18(12)22(27)28-2)20(13-6-5-7-14(25)11-13)24-16-9-4-3-8-15(16)23-17/h3-9,11-12,18,20,23-25H,10H2,1-2H3/t12-,18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=138.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.3573  SlogP: 3.7186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127932  Sterimol/B1: 2.67837  Sterimol/B2: 3.21697  Sterimol/B3: 4.69362
  Sterimol/B4: 9.23665  Sterimol/L: 15.2767 
 
 Surface and Volume Properties
  Accessible surface: 605.019  Positive charged surface: 430.83  Negative charged surface: 174.189  Volume: 354.125
  Hydrophobic surface: 452.249  Hydrophilic surface: 152.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.