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OTAVA-ZINC00951779

 MMsINC code: MMs02557769
Type: Neutral
Formula: C26H25F3N4O3
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1ccc(N(Cc2ccccc2)CC)c
c1
InChI:   InChI=1/C26H25F3N4O3/c1-2-33(16-17-7-4-3-5-8-17)20-12-10-18(11-13-20)22-21(23(34)19-9-6-14-30-15-19)25(36,26(27,28)29)32-24(35)31-22/h3-15,21-22,36H,2,16H2,1H3,(H2,31,32,35)/t21-,22+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.505 g/mol  logS: -5.07759  SlogP: 4.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184379  Sterimol/B1: 2.30937  Sterimol/B2: 2.85744  Sterimol/B3: 6.47544
  Sterimol/B4: 9.63511  Sterimol/L: 15.5939 
 
 Surface and Volume Properties
  Accessible surface: 714.94  Positive charged surface: 409.285  Negative charged surface: 305.654  Volume: 439.875
  Hydrophobic surface: 466.059  Hydrophilic surface: 248.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.