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PUBCHEM-ZINC02879471

 MMsINC code: MMs02951793
Type: Neutral
Formula: C27H26F4N6O2
SMILES:   Fc1ccc(cc1)Cn1nc(C)c(NC(=O)c2nn3c(NC(CC3C(F)(F)F)c3cc(OC)ccc
3)c2)c1C
InChI:   InChI=1/C27H26F4N6O2/c1-15-25(16(2)36(34-15)14-17-7-9-19(28)10-8-17)33-26(38)22-13-24-32-21(18-5-4-6-20(11-18)39-3)12-23(27(29,30)31)37(24)35-22/h4-11,13,21,23,32H,12,14H2,1-3H3,(H,33,38)/t21-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=155.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.537 g/mol  logS: -6.21715  SlogP: 6.68234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828994  Sterimol/B1: 2.49066  Sterimol/B2: 2.66241  Sterimol/B3: 7.27825
  Sterimol/B4: 7.91351  Sterimol/L: 21.8252 
 
 Surface and Volume Properties
  Accessible surface: 812.455  Positive charged surface: 468.357  Negative charged surface: 344.098  Volume: 471.125
  Hydrophobic surface: 612.9  Hydrophilic surface: 199.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.