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ENAMINE-ZINC03333270

 MMsINC code: MMs01378088
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccccc2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O3/c1-14(15-7-3-2-4-8-15)24-20(27)13-26-21(28)19(25-22(26)29)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,27)(H,25,29)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.42144  SlogP: 2.60367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447844  Sterimol/B1: 2.18099  Sterimol/B2: 3.93636  Sterimol/B3: 5.69724
  Sterimol/B4: 5.9176  Sterimol/L: 20.5733 
 
 Surface and Volume Properties
  Accessible surface: 677.167  Positive charged surface: 395.039  Negative charged surface: 277.698  Volume: 372.125
  Hydrophobic surface: 483.69  Hydrophilic surface: 193.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.