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AURORAFEINCHEMIE-ZINC04085133

 MMsINC code: MMs00468005
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCc2ccccc2)C1=O)CC(=O)N
InChI:   InChI=1/C23H22N4O4/c24-17(28)12-16-18-19(23(26-16)14-8-4-5-9-15(14)25-22(23)31)21(30)27(20(18)29)11-10-13-6-2-1-3-7-13/h1-9,16,18-19,26H,10-12H2,(H2,24,28)(H,25,31)/t16-,18-,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.73069  SlogP: 0.83657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896263  Sterimol/B1: 3.51521  Sterimol/B2: 4.0385  Sterimol/B3: 5.79716
  Sterimol/B4: 7.38715  Sterimol/L: 16.9139 
 
 Surface and Volume Properties
  Accessible surface: 654.92  Positive charged surface: 395.713  Negative charged surface: 259.208  Volume: 379.125
  Hydrophobic surface: 440.5  Hydrophilic surface: 214.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.