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NIH-ZINC06552417

 MMsINC code: MMs02540532
Type: Neutral
Formula: C24H24FN5O4
SMILES:   Fc1ccccc1C(=O)Nc1n(ncc1C(=O)N1CCN(CC1)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C24H24FN5O4/c1-2-34-24(33)29-14-12-28(13-15-29)23(32)19-16-26-30(17-8-4-3-5-9-17)21(19)27-22(31)18-10-6-7-11-20(18)25/h3-11,16H,2,12-15H2,1H3,(H,27,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.485 g/mol  logS: -4.77461  SlogP: 3.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939154  Sterimol/B1: 2.43075  Sterimol/B2: 5.11524  Sterimol/B3: 6.44333
  Sterimol/B4: 8.49369  Sterimol/L: 18.4355 
 
 Surface and Volume Properties
  Accessible surface: 722.53  Positive charged surface: 460.762  Negative charged surface: 261.768  Volume: 424.625
  Hydrophobic surface: 611.326  Hydrophilic surface: 111.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.