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PUBCHEM-ZINC04381679

 MMsINC code: MMs03118117
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)Nc1cc(C)c(cc1)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H24FN3O/c1-16-9-10-21(12-18(16)3)28-24(30)14-22(19-7-4-8-20(26)13-19)23-15-27-25-17(2)6-5-11-29(23)25/h4-13,15,22H,14H2,1-3H3,(H,28,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -5.58425  SlogP: 5.68734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107328  Sterimol/B1: 2.39188  Sterimol/B2: 3.18441  Sterimol/B3: 5.65508
  Sterimol/B4: 8.15718  Sterimol/L: 19.2319 
 
 Surface and Volume Properties
  Accessible surface: 685.344  Positive charged surface: 410.173  Negative charged surface: 275.171  Volume: 394
  Hydrophobic surface: 640.849  Hydrophilic surface: 44.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.