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COMGENEX-ZINC04381762

MMsINC code: MMs01135603

Type: Neutral
Formula: C22H17F2N3O
SMILES:   Fc1ccccc1C(CC(=O)Nc1ccc(F)cc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C22H17F2N3O/c23-15-8-10-16(11-9-15)26-22(28)13-18(17-5-1-2-6-19(17)24)20-14-25-21-7-3-4-12-27(20)21/h1-12,14,18H,13H2,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.394 g/mol  logS: -4.91444  SlogP: 4.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154734  Sterimol/B1: 3.11598  Sterimol/B2: 3.33241  Sterimol/B3: 5.30228
  Sterimol/B4: 6.97274  Sterimol/L: 17.4576 
 
 Surface and Volume Properties
  Accessible surface: 614.921  Positive charged surface: 330.106  Negative charged surface: 284.815  Volume: 346
  Hydrophobic surface: 566.437  Hydrophilic surface: 48.484
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.