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COMGENEX-ZINC04506329

 MMsINC code: MMs01142730
Type: Neutral
Formula: C24H25FN4O2
SMILES:   Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C24H25FN4O2/c1-15-7-8-21(16(2)13-15)29-22(14-20(27-29)18-5-3-4-6-19(18)25)24(31)28-11-9-17(10-12-28)23(26)30/h3-8,13-14,17H,9-12H2,1-2H3,(H2,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.488 g/mol  logS: -5.64382  SlogP: 3.63274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148532  Sterimol/B1: 2.23963  Sterimol/B2: 4.15098  Sterimol/B3: 4.33814
  Sterimol/B4: 13.8737  Sterimol/L: 14.4272 
 
 Surface and Volume Properties
  Accessible surface: 684.041  Positive charged surface: 432.221  Negative charged surface: 251.82  Volume: 399.875
  Hydrophobic surface: 555.276  Hydrophilic surface: 128.765
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.