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ASINEX-ZINC04953084

 MMsINC code: MMs00412056
Type: Neutral
Formula: C20H24F3N5O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C20H24F3N5O/c1-13-3-5-14(6-4-13)15-11-17(20(21,22)23)28-18(24-15)12-16(25-28)19(29)27-9-7-26(2)8-10-27/h3-6,12,15,17,24H,7-11H2,1-2H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.44 g/mol  logS: -3.73786  SlogP: 3.85032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411025  Sterimol/B1: 3.44576  Sterimol/B2: 4.09003  Sterimol/B3: 4.27742
  Sterimol/B4: 5.76008  Sterimol/L: 20.211 
 
 Surface and Volume Properties
  Accessible surface: 656.249  Positive charged surface: 428.681  Negative charged surface: 227.568  Volume: 365.625
  Hydrophobic surface: 504.974  Hydrophilic surface: 151.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00412057
ASINEX-ZINC04953084