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PUBCHEM-ZINC01902827

 MMsINC code: MMs02828910
Type: Neutral
Formula: C25H24F2N6O5
SMILES:   Fc1c(N(CC(O)=O)C)c(F)c(Oc2cc(ccc2)C2=NCCN2C)nc1Oc1cc(ccc1O)C
(N)=N
InChI:   InChI=1/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)

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Potential Energy
Epot(MMFF94)=270.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.5 g/mol  logS: -5.20257  SlogP: 3.14687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100702  Sterimol/B1: 2.37171  Sterimol/B2: 5.45552  Sterimol/B3: 5.614
  Sterimol/B4: 7.73685  Sterimol/L: 18.3522 
 
 Surface and Volume Properties
  Accessible surface: 739.217  Positive charged surface: 512.057  Negative charged surface: 227.16  Volume: 451.625
  Hydrophobic surface: 471.303  Hydrophilic surface: 267.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.