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PUBCHEM-ZINC06134155

 MMsINC code: MMs03554353
Type: Neutral
Formula: C25H30F2N6O3
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(C(C(=O)NCCC(C)C)c1ccc(F)cc1)CCC
O
InChI:   InChI=1/C25H30F2N6O3/c1-17(2)12-13-28-25(36)23(18-4-8-20(26)9-5-18)32(14-3-15-34)22(35)16-33-30-24(29-31-33)19-6-10-21(27)11-7-19/h4-11,17,23,34H,3,12-16H2,1-2H3,(H,28,36)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.55 g/mol  logS: -6.07079  SlogP: 3.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181103  Sterimol/B1: 2.394  Sterimol/B2: 3.68329  Sterimol/B3: 9.00823
  Sterimol/B4: 10.618  Sterimol/L: 21.2786 
 
 Surface and Volume Properties
  Accessible surface: 836.813  Positive charged surface: 487.791  Negative charged surface: 349.022  Volume: 462.25
  Hydrophobic surface: 629.928  Hydrophilic surface: 206.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.