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COMGENEX-ZINC04158274

 MMsINC code: MMs01129934
Type: Neutral
Formula: C23H24F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N1CCC(CC1)C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C23H24F3N3O/c1-16-8-11-28(12-9-16)22(30)14-19(17-5-4-6-18(13-17)23(24,25)26)20-15-27-21-7-2-3-10-29(20)21/h2-7,10,13,15-16,19H,8-9,11-12,14H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.459 g/mol  logS: -4.72055  SlogP: 5.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135521  Sterimol/B1: 3.62924  Sterimol/B2: 4.35838  Sterimol/B3: 5.42135
  Sterimol/B4: 8.33804  Sterimol/L: 16.4631 
 
 Surface and Volume Properties
  Accessible surface: 664.544  Positive charged surface: 386.122  Negative charged surface: 278.422  Volume: 381.375
  Hydrophobic surface: 505.526  Hydrophilic surface: 159.018
 
 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.