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ASINEX-ZINC04847922

 MMsINC code: MMs00378254
Type: Ionized
Formula: C20H24FN6O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCN(CC1)C)c1ccc(O)cc1
InChI:   InChI=1/C20H23FN6O/c1-25-10-12-26(13-11-25)19(16-4-8-18(28)9-5-16)20-22-23-24-27(20)14-15-2-6-17(21)7-3-15/h2-9,19,28H,10-14H2,1H3/p+1/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -2.42391  SlogP: 0.8477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304586  Sterimol/B1: 4.00027  Sterimol/B2: 5.50493  Sterimol/B3: 6.3928
  Sterimol/B4: 8.34284  Sterimol/L: 12.8123 
 
 Surface and Volume Properties
  Accessible surface: 612.443  Positive charged surface: 393.965  Negative charged surface: 185.221  Volume: 367.875
  Hydrophobic surface: 511.386  Hydrophilic surface: 101.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00378253
ASINEX-ZINC04847922