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CHEMSTAR-ZINC04543612

 MMsINC code: MMs01115798
Type: Neutral
Formula: C25H20N4O2
SMILES:   O=C1N(C(Nc2nc3c(cc12)cccc3)c1ccc(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C25H20N4O2/c1-16(30)26-19-13-11-17(12-14-19)24-28-23-21(15-18-7-5-6-10-22(18)27-23)25(31)29(24)20-8-3-2-4-9-20/h2-15,24H,1H3,(H,26,30)(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -5.95206  SlogP: 5.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172687  Sterimol/B1: 2.1072  Sterimol/B2: 3.32774  Sterimol/B3: 4.91963
  Sterimol/B4: 11.5576  Sterimol/L: 16.3878 
 
 Surface and Volume Properties
  Accessible surface: 670.47  Positive charged surface: 377.074  Negative charged surface: 287.816  Volume: 386.25
  Hydrophobic surface: 548.526  Hydrophilic surface: 121.944
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.