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ASINEX-ZINC04861864

 MMsINC code: MMs00388556
Type: Neutral
Formula: C24H23FN4O2
SMILES:   Fc1ccccc1NC(=O)N(Cc1ccc(OC)cc1)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H23FN4O2/c1-31-18-12-10-17(11-13-18)16-29(24(30)28-20-7-3-2-6-19(20)25)15-14-23-26-21-8-4-5-9-22(21)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)=84.9837 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: 0.104439  Sterimol/B1: 2.26018  Sterimol/B2: 3.02807  Sterimol/B3: 5.04408
  Sterimol/B4: 12.6098  Sterimol/L: 17.7933 
 
 Surface and Volume Properties
  Accessible surface: 719.839  Positive charged surface: 442.582  Negative charged surface: 277.257  Volume: 400.25
  Hydrophobic surface: 639.161  Hydrophilic surface: 80.678
 
 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.