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CHEMBRIDGE-ZINC04820606

 MMsINC code: MMs00792779
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(CC(NC(=O)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1)C)C
InChI:   InChI=1/C25H23N3O2/c1-17(16-30-2)26-25(29)20-13-14-21-22(15-20)28-24(19-11-7-4-8-12-19)23(27-21)18-9-5-3-6-10-18/h3-15,17H,16H2,1-2H3,(H,26,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.09042  SlogP: 4.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02448  Sterimol/B1: 2.22933  Sterimol/B2: 4.06171  Sterimol/B3: 4.31572
  Sterimol/B4: 7.43186  Sterimol/L: 19.3273 
 
 Surface and Volume Properties
  Accessible surface: 694.433  Positive charged surface: 451.139  Negative charged surface: 239.094  Volume: 393.5
  Hydrophobic surface: 603.946  Hydrophilic surface: 90.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.