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CHEMDIV-ZINC04935522

 MMsINC code: MMs00970670
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C)C(CCC(=O)Nc3cccc(C)c3C)=C2C)c1
InChI:   InChI=1/C25H25FN4O/c1-15-7-5-10-22(16(15)2)28-25(31)12-11-21-17(3)27-24-14-23(29-30(24)18(21)4)19-8-6-9-20(26)13-19/h5-10,13-14H,11-12H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -6.31117  SlogP: 6.06194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477638  Sterimol/B1: 3.04143  Sterimol/B2: 4.55389  Sterimol/B3: 5.00228
  Sterimol/B4: 5.51558  Sterimol/L: 22.6154 
 
 Surface and Volume Properties
  Accessible surface: 716.159  Positive charged surface: 392.657  Negative charged surface: 323.502  Volume: 406.5
  Hydrophobic surface: 650.764  Hydrophilic surface: 65.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.