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CHEMDIV-ZINC04917506

 MMsINC code: MMs00966667
Type: Neutral
Formula: C24H23FN4O2
SMILES:   Fc1ccccc1Cn1c2c(C=NN(CC(=O)N3CCCCC3)C2=O)c2c1cccc2
InChI:   InChI=1/C24H23FN4O2/c25-20-10-4-2-8-17(20)15-28-21-11-5-3-9-18(21)19-14-26-29(24(31)23(19)28)16-22(30)27-12-6-1-7-13-27/h2-5,8-11,14H,1,6-7,12-13,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.472 g/mol  logS: -5.0071  SlogP: 3.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635019  Sterimol/B1: 2.48088  Sterimol/B2: 2.97225  Sterimol/B3: 4.20359
  Sterimol/B4: 9.8314  Sterimol/L: 17.6267 
 
 Surface and Volume Properties
  Accessible surface: 668.227  Positive charged surface: 436.738  Negative charged surface: 225.814  Volume: 392.25
  Hydrophobic surface: 572.039  Hydrophilic surface: 96.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.