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CHEMBLOCK-ZINC01424811

 MMsINC code: MMs00520425
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(cc1)C)CCC2
InChI:   InChI=1/C21H20FN3O2/c1-13-3-9-16(10-4-13)25-20(26)17-18(14-5-7-15(22)8-6-14)23-11-2-12-24(23)19(17)21(25)27/h3-10,17-19H,2,11-12H2,1H3/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -4.24368  SlogP: 2.76522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727766  Sterimol/B1: 3.11361  Sterimol/B2: 3.93173  Sterimol/B3: 4.68341
  Sterimol/B4: 6.33599  Sterimol/L: 16.3492 
 
 Surface and Volume Properties
  Accessible surface: 588.558  Positive charged surface: 348.501  Negative charged surface: 240.057  Volume: 338.25
  Hydrophobic surface: 517.237  Hydrophilic surface: 71.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.