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CHEMDIV-ZINC02709289

 MMsINC code: MMs00885153
Type: Ionized
Formula: C19H20FN4O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)Cc2oc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C19H19FN4O/c20-16-6-8-17(9-7-16)24-12-10-23(11-13-24)14-18-21-22-19(25-18)15-4-2-1-3-5-15/h1-9H,10-14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.394 g/mol  logS: -5.19636  SlogP: 2.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468442  Sterimol/B1: 3.56624  Sterimol/B2: 3.7284  Sterimol/B3: 4.08112
  Sterimol/B4: 5.40558  Sterimol/L: 20.1325 
 
 Surface and Volume Properties
  Accessible surface: 618.323  Positive charged surface: 383.444  Negative charged surface: 234.879  Volume: 327.25
  Hydrophobic surface: 524.176  Hydrophilic surface: 94.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00885152
CHEMDIV-ZINC02709289