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ASINEX-ZINC04816589

 MMsINC code: MMs00373422
Type: Neutral
Formula: C21H21FN4O2
SMILES:   Fc1ccc(cc1)C1n2ncnc2N(C(=O)COC)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C21H21FN4O2/c1-14-3-5-15(6-4-14)18-11-19(16-7-9-17(22)10-8-16)26-21(23-13-24-26)25(18)20(27)12-28-2/h3-10,13,18-19H,11-12H2,1-2H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.423 g/mol  logS: -5.37318  SlogP: 3.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137469  Sterimol/B1: 2.25768  Sterimol/B2: 3.74315  Sterimol/B3: 4.80099
  Sterimol/B4: 10.1928  Sterimol/L: 15.4513 
 
 Surface and Volume Properties
  Accessible surface: 639.181  Positive charged surface: 433.557  Negative charged surface: 205.623  Volume: 355.625
  Hydrophobic surface: 556.314  Hydrophilic surface: 82.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.