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COMGENEX-ZINC04881732

 MMsINC code: MMs01165903
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1ccc(-n2nc(cc2NC(=O)CN(C(=O)CCC)CCC)-c2ccccc2)cc1
InChI:   InChI=1/C24H27FN4O2/c1-3-8-24(31)28(15-4-2)17-23(30)26-22-16-21(18-9-6-5-7-10-18)27-29(22)20-13-11-19(25)12-14-20/h5-7,9-14,16H,3-4,8,15,17H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -6.06221  SlogP: 4.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118114  Sterimol/B1: 2.46321  Sterimol/B2: 5.45532  Sterimol/B3: 7.3987
  Sterimol/B4: 9.89911  Sterimol/L: 16.8556 
 
 Surface and Volume Properties
  Accessible surface: 755.167  Positive charged surface: 442.515  Negative charged surface: 312.652  Volume: 413.125
  Hydrophobic surface: 640.672  Hydrophilic surface: 114.495
 
 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.