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COMGENEX-ZINC05096684

 MMsINC code: MMs01174596
Type: Neutral
Formula: C20H30F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OCC)\NC(CCCN(CC)CC)C
InChI:   InChI=1/C20H30F3N3O2/c1-5-26(6-2)13-9-10-15(4)24-19(28-7-3)25-18(27)16-11-8-12-17(14-16)20(21,22)23/h8,11-12,14-15H,5-7,9-10,13H2,1-4H3,(H,24,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.473 g/mol  logS: -4.75673  SlogP: 4.6497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201759  Sterimol/B1: 2.71478  Sterimol/B2: 5.50626  Sterimol/B3: 5.91624
  Sterimol/B4: 8.9456  Sterimol/L: 14.4925 
 
 Surface and Volume Properties
  Accessible surface: 701.993  Positive charged surface: 434.803  Negative charged surface: 267.19  Volume: 387.5
  Hydrophobic surface: 474.897  Hydrophilic surface: 227.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01174597
COMGENEX-ZINC05096684