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CHEMDIV-ZINC02469284

 MMsINC code: MMs00879012
Type: Neutral
Formula: C24H20N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ncccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H20N4O2/c1-28-22(18-14-26-19-11-5-4-8-15(18)19)21(16-9-2-3-10-17(16)24(28)30)23(29)27-20-12-6-7-13-25-20/h2-14,21-22,26H,1H3,(H,25,27,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -4.5908  SlogP: 4.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234293  Sterimol/B1: 2.17393  Sterimol/B2: 5.50853  Sterimol/B3: 6.56737
  Sterimol/B4: 8.12562  Sterimol/L: 16.6614 
 
 Surface and Volume Properties
  Accessible surface: 642.652  Positive charged surface: 402.794  Negative charged surface: 236.763  Volume: 376.875
  Hydrophobic surface: 542.282  Hydrophilic surface: 100.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.