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ASINEX-ZINC02395338

 MMsINC code: MMs00270821
Type: Neutral
Formula: C23H18FN5O
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2nc(c3c(n2)cccc3)C)C1
InChI:   InChI=1/C23H18FN5O/c1-13-17-4-2-3-5-19(17)27-23(26-13)29-22-25-12-18-20(28-22)10-15(11-21(18)30)14-6-8-16(24)9-7-14/h2-9,12,15H,10-11H2,1H3,(H,25,26,27,28,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.429 g/mol  logS: -6.697  SlogP: 4.52359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240725  Sterimol/B1: 2.37168  Sterimol/B2: 3.69396  Sterimol/B3: 3.77626
  Sterimol/B4: 7.88433  Sterimol/L: 20.4465 
 
 Surface and Volume Properties
  Accessible surface: 649.489  Positive charged surface: 392.587  Negative charged surface: 251.592  Volume: 364.75
  Hydrophobic surface: 524.445  Hydrophilic surface: 125.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.