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PUBCHEM-ZINC00915717

 MMsINC code: MMs02742891
Type: Neutral
Formula: C25H19N3O3
SMILES:   O=C1N(C(=O)C2C1C1CC2C=C1)c1ccc(cc1)C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -4.9203  SlogP: 3.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207103  Sterimol/B1: 2.52957  Sterimol/B2: 3.52636  Sterimol/B3: 3.63231
  Sterimol/B4: 7.4353  Sterimol/L: 20.5136 
 
 Surface and Volume Properties
  Accessible surface: 653.313  Positive charged surface: 385.702  Negative charged surface: 262.115  Volume: 379.625
  Hydrophobic surface: 511.626  Hydrophilic surface: 141.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.