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MAYBRIDGE-ZINC04299477

 MMsINC code: MMs02163244
Type: Ionized
Formula: C19H22F3N4O+
SMILES:   FC(F)(F)c1ccc(nc1)NCC[NH2+]CC(O)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C19H21F3N4O/c20-19(21,22)15-5-6-18(25-11-15)24-9-8-23-12-16(27)13-26-10-7-14-3-1-2-4-17(14)26/h1-7,10-11,16,23,27H,8-9,12-13H2,(H,24,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.406 g/mol  logS: -2.80927  SlogP: 2.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364182  Sterimol/B1: 2.39868  Sterimol/B2: 3.01992  Sterimol/B3: 3.83941
  Sterimol/B4: 7.11983  Sterimol/L: 20.6773 
 
 Surface and Volume Properties
  Accessible surface: 659.479  Positive charged surface: 393.482  Negative charged surface: 260.791  Volume: 350.5
  Hydrophobic surface: 442.604  Hydrophilic surface: 216.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02163243
MAYBRIDGE-ZINC04299477