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ASINEX-ZINC04999674

 MMsINC code: MMs00428629
Type: Ionized
Formula: C22H21FN5O+
SMILES:   Fc1ccc(N2N=C(C(/C(=N/CCc3[nH+]c[nH]c3)/C)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C22H20FN5O/c1-15(25-12-11-18-13-24-14-26-18)20-21(16-5-3-2-4-6-16)27-28(22(20)29)19-9-7-17(23)8-10-19/h2-10,13-14,20H,11-12H2,1H3,(H,24,26)/p+1/b25-15+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.442 g/mol  logS: -4.98282  SlogP: 3.03857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191758  Sterimol/B1: 2.27909  Sterimol/B2: 5.01058  Sterimol/B3: 7.29092
  Sterimol/B4: 7.59685  Sterimol/L: 17.4427 
 
 Surface and Volume Properties
  Accessible surface: 677.899  Positive charged surface: 456.261  Negative charged surface: 221.638  Volume: 373.25
  Hydrophobic surface: 524.449  Hydrophilic surface: 153.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00428627
ASINEX-ZINC04999674