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COMGENEX-ZINC04756358

 MMsINC code: MMs01158279
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccccc1NC(=O)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H22FN3O/c1-16-11-12-28-22(15-26-23(28)13-16)19(18-8-4-3-7-17(18)2)14-24(29)27-21-10-6-5-9-20(21)25/h3-13,15,19H,14H2,1-2H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -5.42378  SlogP: 5.37892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139032  Sterimol/B1: 2.25328  Sterimol/B2: 4.35523  Sterimol/B3: 4.54473
  Sterimol/B4: 8.70083  Sterimol/L: 17.9531 
 
 Surface and Volume Properties
  Accessible surface: 654.771  Positive charged surface: 383.297  Negative charged surface: 271.474  Volume: 373.625
  Hydrophobic surface: 611.582  Hydrophilic surface: 43.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.