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ASINEX-ZINC03061480

 MMsINC code: MMs00284861
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCOC
InChI:   InChI=1/C22H25N3O4/c1-28-12-11-23-21(26)20(13-17-14-24-19-10-6-5-9-18(17)19)25-22(27)29-15-16-7-3-2-4-8-16/h2-10,14,20,24H,11-13,15H2,1H3,(H,23,26)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.04231  SlogP: 3.03437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701772  Sterimol/B1: 2.71674  Sterimol/B2: 3.81616  Sterimol/B3: 5.08488
  Sterimol/B4: 8.61375  Sterimol/L: 19.3284 
 
 Surface and Volume Properties
  Accessible surface: 710.924  Positive charged surface: 478.729  Negative charged surface: 228.659  Volume: 385.125
  Hydrophobic surface: 589.475  Hydrophilic surface: 121.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.