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ASINEX-ZINC04816586

 MMsINC code: MMs00373419
Type: Neutral
Formula: C22H23FN4O
SMILES:   Fc1ccc(cc1)C1n2ncnc2N(C(=O)CCC)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C22H23FN4O/c1-3-4-21(28)26-19(16-7-5-15(2)6-8-16)13-20(27-22(26)24-14-25-27)17-9-11-18(23)12-10-17/h5-12,14,19-20H,3-4,13H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.451 g/mol  logS: -5.95489  SlogP: 4.78412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178222  Sterimol/B1: 4.15501  Sterimol/B2: 4.53383  Sterimol/B3: 4.66862
  Sterimol/B4: 9.76603  Sterimol/L: 15.8741 
 
 Surface and Volume Properties
  Accessible surface: 639.727  Positive charged surface: 399.721  Negative charged surface: 240.005  Volume: 362.75
  Hydrophobic surface: 539.939  Hydrophilic surface: 99.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.