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ENAMINE-ZINC02636959

 MMsINC code: MMs01266284
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O3/c1-25(13-15-7-3-2-4-8-15)20(27)14-26-21(28)19(24-22(26)29)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,19,23H,11,13-14H2,1H3,(H,24,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.98824  SlogP: 2.55577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924405  Sterimol/B1: 2.52079  Sterimol/B2: 3.49939  Sterimol/B3: 5.21938
  Sterimol/B4: 7.65818  Sterimol/L: 18.5075 
 
 Surface and Volume Properties
  Accessible surface: 659.951  Positive charged surface: 405.719  Negative charged surface: 251.167  Volume: 368.875
  Hydrophobic surface: 494.619  Hydrophilic surface: 165.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.