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PUBCHEM-ZINC04157490

 MMsINC code: MMs03094648
Type: Neutral
Formula: C24H28F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N(CCC)CCC)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C24H28F3N3O/c1-4-12-29(13-5-2)23(31)15-20(18-9-7-10-19(14-18)24(25,26)27)21-16-28-22-11-6-8-17(3)30(21)22/h6-11,14,16,20H,4-5,12-13,15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.502 g/mol  logS: -4.8153  SlogP: 6.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281672  Sterimol/B1: 2.55616  Sterimol/B2: 5.01961  Sterimol/B3: 7.1777
  Sterimol/B4: 8.24108  Sterimol/L: 15.8836 
 
 Surface and Volume Properties
  Accessible surface: 694.751  Positive charged surface: 400.823  Negative charged surface: 293.928  Volume: 410.25
  Hydrophobic surface: 518.32  Hydrophilic surface: 176.431
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.