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PUBCHEM-ZINC04186245

 MMsINC code: MMs03097186
Type: Neutral
Formula: C27H21F5N4O
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)c1cc(ccc1)C(F)(F)F)-c1ccc
(F)cc1
InChI:   InChI=1/C27H21F5N4O/c28-19-8-10-20(11-9-19)36-25(17-24(33-36)22-6-1-2-7-23(22)29)26(37)35-14-12-34(13-15-35)21-5-3-4-18(16-21)27(30,31)32/h1-11,16-17H,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.482 g/mol  logS: -7.64413  SlogP: 6.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851427  Sterimol/B1: 2.70619  Sterimol/B2: 3.95901  Sterimol/B3: 5.02104
  Sterimol/B4: 12.5427  Sterimol/L: 17.1965 
 
 Surface and Volume Properties
  Accessible surface: 757.237  Positive charged surface: 376.612  Negative charged surface: 380.625  Volume: 436.625
  Hydrophobic surface: 609.219  Hydrophilic surface: 148.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.