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ASINEX-ZINC00924798

MMsINC code: MMs00222984

Type: Neutral
Formula: C20H21FN4OS
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C20H21FN4OS/c1-24(2)17-10-8-16(9-11-17)23-19(26)13-27-20-22-12-18(25(20)3)14-4-6-15(21)7-5-14/h4-12H,13H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.12025  SlogP: 4.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00825937  Sterimol/B1: 2.13457  Sterimol/B2: 2.18268  Sterimol/B3: 3.65444
  Sterimol/B4: 6.10201  Sterimol/L: 22.8201 
 
 Surface and Volume Properties
  Accessible surface: 664.138  Positive charged surface: 447.716  Negative charged surface: 216.422  Volume: 362.625
  Hydrophobic surface: 568.403  Hydrophilic surface: 95.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.