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AURORAFEINCHEMIE-ZINC05349069

 MMsINC code: MMs00474665
Type: Neutral
Formula: C19H21FN4O4
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(C)(C)C)C2=O)CC(=O)N)cc1
InChI:   InChI=1/C19H21FN4O4/c1-18(2,3)24-15(26)13-11(7-12(21)25)23-19(14(13)16(24)27)9-6-8(20)4-5-10(9)22-17(19)28/h4-6,11,13-14,23H,7H2,1-3H3,(H2,21,25)(H,22,28)/t11-,13-,14+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.399 g/mol  logS: -3.17793  SlogP: 0.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122264  Sterimol/B1: 2.12405  Sterimol/B2: 2.84766  Sterimol/B3: 4.077
  Sterimol/B4: 10.33  Sterimol/L: 13.2543 
 
 Surface and Volume Properties
  Accessible surface: 551.258  Positive charged surface: 342.194  Negative charged surface: 209.064  Volume: 334.375
  Hydrophobic surface: 302.304  Hydrophilic surface: 248.954
 
 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.