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CHEMDIV-ZINC04757686

 MMsINC code: MMs00947457
Type: Tautomer
Formula: C28H24F4N4
SMILES:   Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(c1ccccc1)c1ccccc
1
InChI:   InChI=1/C28H24F4N4/c29-23-13-11-20(12-14-23)24-19-25(28(30,31)32)34-27(33-24)36-17-15-35(16-18-36)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,26H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.52 g/mol  logS: -8.29905  SlogP: 6.6201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062783  Sterimol/B1: 2.35436  Sterimol/B2: 3.14305  Sterimol/B3: 5.28405
  Sterimol/B4: 10.1516  Sterimol/L: 18.6672 
 
 Surface and Volume Properties
  Accessible surface: 761.447  Positive charged surface: 390.423  Negative charged surface: 365.283  Volume: 448.25
  Hydrophobic surface: 623.504  Hydrophilic surface: 137.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00947456
CHEMDIV-ZINC04757686