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ENAMINE-ZINC03264749

 MMsINC code: MMs01338945
Type: Tautomer
Formula: C21H25F3N2O3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)CC(O)COc2cc(OC)ccc2)ccc1
InChI:   InChI=1/C21H25F3N2O3/c1-28-19-6-3-7-20(13-19)29-15-18(27)14-25-8-10-26(11-9-25)17-5-2-4-16(12-17)21(22,23)24/h2-7,12-13,18,27H,8-11,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.436 g/mol  logS: -4.10813  SlogP: 3.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247351  Sterimol/B1: 2.99612  Sterimol/B2: 3.48171  Sterimol/B3: 3.9748
  Sterimol/B4: 6.20959  Sterimol/L: 21.9909 
 
 Surface and Volume Properties
  Accessible surface: 689.68  Positive charged surface: 431.734  Negative charged surface: 257.946  Volume: 373.875
  Hydrophobic surface: 515.642  Hydrophilic surface: 174.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01338944
ENAMINE-ZINC03264749