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ENAMINE-ZINC03609988

 MMsINC code: MMs01523687
Type: Neutral
Formula: C24H19N3O4
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(=O)N)C(=O)c2c1cccc2
InChI:   InChI=1/C24H19N3O4/c25-21(28)16-10-12-17(13-11-16)26-22(29)20(14-15-6-2-1-3-7-15)27-23(30)18-8-4-5-9-19(18)24(27)31/h1-13,20H,14H2,(H2,25,28)(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -6.01265  SlogP: 2.63147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674197  Sterimol/B1: 2.77196  Sterimol/B2: 3.13881  Sterimol/B3: 4.72381
  Sterimol/B4: 9.85142  Sterimol/L: 17.1256 
 
 Surface and Volume Properties
  Accessible surface: 661.319  Positive charged surface: 350.322  Negative charged surface: 310.997  Volume: 382.5
  Hydrophobic surface: 479.51  Hydrophilic surface: 181.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.