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ENAMINE-ZINC03352903

 MMsINC code: MMs01390733
Type: Neutral
Formula: C21H20N4O3
SMILES:   O=C1N(CC(=O)N(C)c2ccccc2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N4O3/c1-24(15-7-3-2-4-8-15)19(26)13-25-20(27)18(23-21(25)28)11-14-12-22-17-10-6-5-9-16(14)17/h2-10,12,18,22H,11,13H2,1H3,(H,23,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.0442  SlogP: 2.29377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582598  Sterimol/B1: 2.46971  Sterimol/B2: 2.55892  Sterimol/B3: 5.01607
  Sterimol/B4: 6.81542  Sterimol/L: 18.3535 
 
 Surface and Volume Properties
  Accessible surface: 644.504  Positive charged surface: 383.897  Negative charged surface: 256.288  Volume: 356.5
  Hydrophobic surface: 484.641  Hydrophilic surface: 159.863
 
 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.