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CHEMBRIDGE-ZINC02873154

 MMsINC code: MMs00730880
Type: Neutral
Formula: C25H19FN4O
SMILES:   Fc1cc(ccc1)-c1[nH]ncc1C1C2C(Nc3c1c1c(nccc1)cc3)=CCCC2=O
InChI:   InChI=1/C25H19FN4O/c26-15-5-1-4-14(12-15)25-17(13-28-30-25)23-22-16-6-3-11-27-18(16)9-10-20(22)29-19-7-2-8-21(31)24(19)23/h1,3-7,9-13,23-24,29H,2,8H2,(H,28,30)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.452 g/mol  logS: -5.29429  SlogP: 5.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254242  Sterimol/B1: 3.38044  Sterimol/B2: 4.44715  Sterimol/B3: 5.50798
  Sterimol/B4: 8.26369  Sterimol/L: 13.6465 
 
 Surface and Volume Properties
  Accessible surface: 586.176  Positive charged surface: 357.904  Negative charged surface: 226.603  Volume: 372.375
  Hydrophobic surface: 456.733  Hydrophilic surface: 129.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.