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ASINEX-ZINC01360599

 MMsINC code: MMs00246211
Type: Neutral
Formula: C24H23FN4O2
SMILES:   Fc1ccc(cc1)CN(CCc1[nH]c2c(n1)cccc2)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C24H23FN4O2/c1-31-22-9-5-4-8-21(22)28-24(30)29(16-17-10-12-18(25)13-11-17)15-14-23-26-19-6-2-3-7-20(19)27-23/h2-13H,14-16H2,1H3,(H,26,27)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.472 g/mol  logS: -5.51635  SlogP: 5.25377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779188  Sterimol/B1: 2.44656  Sterimol/B2: 3.76156  Sterimol/B3: 6.72562
  Sterimol/B4: 8.76449  Sterimol/L: 18.5404 
 
 Surface and Volume Properties
  Accessible surface: 718.225  Positive charged surface: 447.746  Negative charged surface: 270.479  Volume: 399.375
  Hydrophobic surface: 645.612  Hydrophilic surface: 72.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.