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ASINEX-ZINC01165824

 MMsINC code: MMs00229946
Type: Neutral
Formula: C22H19FN4O3
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C22H19FN4O3/c23-17-4-2-16(3-5-17)20(28)18-19(15-6-8-24-9-7-15)27(22(30)21(18)29)12-1-11-26-13-10-25-14-26/h2-10,13-14,19,29H,1,11-12H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -3.39378  SlogP: 3.4477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122773  Sterimol/B1: 3.42996  Sterimol/B2: 4.92305  Sterimol/B3: 5.12575
  Sterimol/B4: 5.9481  Sterimol/L: 17.1506 
 
 Surface and Volume Properties
  Accessible surface: 633.367  Positive charged surface: 412.908  Negative charged surface: 220.459  Volume: 372.5
  Hydrophobic surface: 479.7  Hydrophilic surface: 153.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00229947
ASINEX-ZINC01165824


MMs00229950
ASINEX-ZINC01165824


MMs00229948
ASINEX-ZINC01165824


MMs00229949
ASINEX-ZINC01165824