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CHEMBLOCK-ZINC04694588

 MMsINC code: MMs00570308
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(CCNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O4/c1-15(26)25-21(13-16-14-24-20-6-4-3-5-19(16)20)22(27)23-11-12-29-18-9-7-17(28-2)8-10-18/h3-10,14,21,24H,11-13H2,1-2H3,(H,23,27)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.95741  SlogP: 2.41887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495641  Sterimol/B1: 2.34329  Sterimol/B2: 3.32662  Sterimol/B3: 4.05155
  Sterimol/B4: 10.6493  Sterimol/L: 18.5988 
 
 Surface and Volume Properties
  Accessible surface: 705.234  Positive charged surface: 474.445  Negative charged surface: 226.17  Volume: 384.75
  Hydrophobic surface: 584.149  Hydrophilic surface: 121.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.