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CHEMBLOCK-ZINC03117996

 MMsINC code: MMs00536924
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccccc1C)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.84843  SlogP: 4.81469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163027  Sterimol/B1: 2.37542  Sterimol/B2: 6.58055  Sterimol/B3: 6.65862
  Sterimol/B4: 8.5099  Sterimol/L: 15.6372 
 
 Surface and Volume Properties
  Accessible surface: 724.846  Positive charged surface: 404.953  Negative charged surface: 315.957  Volume: 401.375
  Hydrophobic surface: 625.001  Hydrophilic surface: 99.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.