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PUBCHEM-ZINC06487889

 MMsINC code: MMs03762711
Type: Neutral
Formula: C21H21FN4O3
SMILES:   Fc1ccc(-n2nc(c3nc4CC(C)C(=Cc4nc23)C)C2OCC(O)C2O)cc1
InChI:   InChI=1/C21H21FN4O3/c1-10-7-14-15(8-11(10)2)24-21-18(23-14)17(20-19(28)16(27)9-29-20)25-26(21)13-5-3-12(22)4-6-13/h3-6,8,10,16,19-20,27-28H,7,9H2,1-2H3/t10-,16-,19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=160.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.422 g/mol  logS: -4.07954  SlogP: 2.43867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811216  Sterimol/B1: 2.10931  Sterimol/B2: 3.23936  Sterimol/B3: 4.97139
  Sterimol/B4: 10.4732  Sterimol/L: 15.984 
 
 Surface and Volume Properties
  Accessible surface: 651.697  Positive charged surface: 429.536  Negative charged surface: 222.161  Volume: 360.125
  Hydrophobic surface: 506.118  Hydrophilic surface: 145.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.