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ASINEX-ZINC05000172

 MMsINC code: MMs00429176
Type: Neutral
Formula: C19H20FN3O3
SMILES:   Fc1cc(ccc1)CNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C19H20FN3O3/c20-14-6-4-5-13(9-14)11-21-18(25)17-10-16(24)12-23(17)19(26)22-15-7-2-1-3-8-15/h1-9,16-17,24H,10-12H2,(H,21,25)(H,22,26)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.385 g/mol  logS: -3.70572  SlogP: 2.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495349  Sterimol/B1: 2.39808  Sterimol/B2: 3.22191  Sterimol/B3: 3.39524
  Sterimol/B4: 9.92371  Sterimol/L: 17.6426 
 
 Surface and Volume Properties
  Accessible surface: 629.946  Positive charged surface: 389.371  Negative charged surface: 240.575  Volume: 329.25
  Hydrophobic surface: 518.245  Hydrophilic surface: 111.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.