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ENAMINE-ZINC04178880

 MMsINC code: MMs01532500
Type: Ionized
Formula: C23H26F3N3O+2
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CC[NH+](CC1)CC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H24F3N3O/c1-2-28-12-14-29(15-13-28)21(17-5-8-18(9-6-17)23(24,25)26)19-10-7-16-4-3-11-27-20(16)22(19)30/h3-11,21,30H,2,12-15H2,1H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.475 g/mol  logS: -4.63253  SlogP: 2.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123857  Sterimol/B1: 3.58217  Sterimol/B2: 4.20442  Sterimol/B3: 4.55649
  Sterimol/B4: 9.05715  Sterimol/L: 17.1939 
 
 Surface and Volume Properties
  Accessible surface: 671.11  Positive charged surface: 423.81  Negative charged surface: 241.651  Volume: 394.375
  Hydrophobic surface: 467.062  Hydrophilic surface: 204.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01532499
ENAMINE-ZINC04178880