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PUBCHEM-ZINC04186227

 MMsINC code: MMs03097174
Type: Neutral
Formula: C27H24F2N4O2
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCN(CC1)c1ccc(OC)cc1)-c1ccc(F)c
c1
InChI:   InChI=1/C27H24F2N4O2/c1-35-24-12-10-22(11-13-24)31-14-16-32(17-15-31)27(34)26-18-25(19-2-4-20(28)5-3-19)30-33(26)23-8-6-21(29)7-9-23/h2-13,18H,14-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.511 g/mol  logS: -6.63796  SlogP: 4.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626892  Sterimol/B1: 2.11101  Sterimol/B2: 6.21544  Sterimol/B3: 6.87132
  Sterimol/B4: 8.34856  Sterimol/L: 19.5459 
 
 Surface and Volume Properties
  Accessible surface: 750.441  Positive charged surface: 443.963  Negative charged surface: 306.478  Volume: 435.875
  Hydrophobic surface: 690.213  Hydrophilic surface: 60.228
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.