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MAYBRIDGE-ZINC04299451

 MMsINC code: MMs02163215
Type: Neutral
Formula: C20H27F3N4O2
SMILES:   FC(F)(F)c1nc(ncc1)NCCNCC(O)COc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H27F3N4O2/c1-19(2,3)14-4-6-16(7-5-14)29-13-15(28)12-24-10-11-26-18-25-9-8-17(27-18)20(21,22)23/h4-9,15,24,28H,10-13H2,1-3H3,(H,25,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.456 g/mol  logS: -5.32411  SlogP: 3.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147251  Sterimol/B1: 2.31936  Sterimol/B2: 4.25565  Sterimol/B3: 4.46787
  Sterimol/B4: 4.90712  Sterimol/L: 24.1829 
 
 Surface and Volume Properties
  Accessible surface: 730.534  Positive charged surface: 466.733  Negative charged surface: 263.801  Volume: 384.125
  Hydrophobic surface: 453.607  Hydrophilic surface: 276.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.