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NIH-ZINC04400389

 MMsINC code: MMs02535420
Type: Neutral
Formula: C23H26FN7O2
SMILES:   Fc1ccc(cc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)c1nnnn1-c1ccccc1
InChI:   InChI=1/C23H26FN7O2/c1-16(32)25-21(15-17-7-9-18(24)10-8-17)22(33)26-19-11-13-30(14-12-19)23-27-28-29-31(23)20-5-3-2-4-6-20/h2-10,19,21H,11-15H2,1H3,(H,25,32)(H,26,33)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.506 g/mol  logS: -4.61171  SlogP: 1.63377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675304  Sterimol/B1: 2.42576  Sterimol/B2: 2.43344  Sterimol/B3: 5.84336
  Sterimol/B4: 8.72543  Sterimol/L: 19.3021 
 
 Surface and Volume Properties
  Accessible surface: 728.486  Positive charged surface: 409.939  Negative charged surface: 284.743  Volume: 418.375
  Hydrophobic surface: 613.308  Hydrophilic surface: 115.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.