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PUBCHEM-ZINC06494249

 MMsINC code: MMs03767123
Type: Ionized
Formula: C14H19F2N4O+
SMILES:   Fc1cc(F)ccc1C(O)(C([NH+](C)C)C)Cn1ncnc1
InChI:   InChI=1/C14H18F2N4O/c1-10(19(2)3)14(21,7-20-9-17-8-18-20)12-5-4-11(15)6-13(12)16/h4-6,8-10,21H,7H2,1-3H3/p+1/t10-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.329 g/mol  logS: -2.23342  SlogP: 0.555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259977  Sterimol/B1: 2.88681  Sterimol/B2: 3.64783  Sterimol/B3: 4.62135
  Sterimol/B4: 5.54846  Sterimol/L: 13.1675 
 
 Surface and Volume Properties
  Accessible surface: 491.688  Positive charged surface: 347.642  Negative charged surface: 144.046  Volume: 280.375
  Hydrophobic surface: 370.798  Hydrophilic surface: 120.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03767122
PUBCHEM-ZINC06494249