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ASINEX-ZINC01857601

 MMsINC code: MMs00259202
Type: Neutral
Formula: C23H21FN4O3
SMILES:   Fc1ccccc1NC(=O)\C(=C\c1c2c(n(c1)CC(=O)NCCOC)cccc2)\C#N
InChI:   InChI=1/C23H21FN4O3/c1-31-11-10-26-22(29)15-28-14-17(18-6-2-5-9-21(18)28)12-16(13-25)23(30)27-20-8-4-3-7-19(20)24/h2-9,12,14H,10-11,15H2,1H3,(H,26,29)(H,27,30)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.444 g/mol  logS: -5.04175  SlogP: 3.35508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226935  Sterimol/B1: 2.6611  Sterimol/B2: 2.77646  Sterimol/B3: 3.69975
  Sterimol/B4: 9.6063  Sterimol/L: 21.9766 
 
 Surface and Volume Properties
  Accessible surface: 724.482  Positive charged surface: 440.823  Negative charged surface: 278.66  Volume: 394
  Hydrophobic surface: 584.594  Hydrophilic surface: 139.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.