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CHEMBRIDGE-ZINC04865574

 MMsINC code: MMs00804789
Type: Neutral
Formula: C21H19FN4O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1n(ncc1C(=O)N1CCCC1)-c1ccccc1
InChI:   InChI=1/C21H19FN4O2/c22-16-10-8-15(9-11-16)20(27)24-19-18(21(28)25-12-4-5-13-25)14-23-26(19)17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.407 g/mol  logS: -4.70754  SlogP: 3.4997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780712  Sterimol/B1: 3.01109  Sterimol/B2: 3.21113  Sterimol/B3: 3.69166
  Sterimol/B4: 10.0781  Sterimol/L: 14.811 
 
 Surface and Volume Properties
  Accessible surface: 621.128  Positive charged surface: 373.771  Negative charged surface: 247.357  Volume: 351
  Hydrophobic surface: 554.115  Hydrophilic surface: 67.013
 
 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.