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ASINEX-ZINC00779078

 MMsINC code: MMs00159018
Type: Neutral
Formula: C19H21N3O5
SMILES:   OC=1c2c3N(CCc3ccc2)C(=O)C=1C(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C19H21N3O5/c1-2-27-19(26)21-10-8-20(9-11-21)17(24)14-16(23)13-5-3-4-12-6-7-22(15(12)13)18(14)25/h3-5,23H,2,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=72.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -2.66277  SlogP: 1.15907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114986  Sterimol/B1: 2.07783  Sterimol/B2: 3.51814  Sterimol/B3: 5.38232
  Sterimol/B4: 8.05015  Sterimol/L: 16.5192 
 
 Surface and Volume Properties
  Accessible surface: 608.029  Positive charged surface: 429.926  Negative charged surface: 178.103  Volume: 337.375
  Hydrophobic surface: 466.291  Hydrophilic surface: 141.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.