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PUBCHEM-ZINC04172758

 MMsINC code: MMs03096039
Type: Neutral
Formula: C27H26F2N4O
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)CC(c1cc(F)ccc1)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C27H26F2N4O/c1-19-6-4-11-26-30-18-25(33(19)26)22(20-7-5-8-21(28)16-20)17-27(34)32-14-12-31(13-15-32)24-10-3-2-9-23(24)29/h2-11,16,18,22H,12-15,17H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.528 g/mol  logS: -5.16134  SlogP: 4.9197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103336  Sterimol/B1: 2.56177  Sterimol/B2: 4.10605  Sterimol/B3: 6.25322
  Sterimol/B4: 6.5446  Sterimol/L: 20.0096 
 
 Surface and Volume Properties
  Accessible surface: 720.876  Positive charged surface: 430.242  Negative charged surface: 290.634  Volume: 432.875
  Hydrophobic surface: 672.994  Hydrophilic surface: 47.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.