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ASINEX-ZINC05001386

 MMsINC code: MMs00430546
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)C1CCN(CC1)C(=O)Cc1ccccc1F
InChI:   InChI=1/C23H25FN4OS/c1-27-22(25-26-23(27)30-16-17-7-3-2-4-8-17)18-11-13-28(14-12-18)21(29)15-19-9-5-6-10-20(19)24/h2-10,18H,11-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -5.75315  SlogP: 4.82077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364906  Sterimol/B1: 1.969  Sterimol/B2: 3.56843  Sterimol/B3: 4.0055
  Sterimol/B4: 7.78934  Sterimol/L: 23.6749 
 
 Surface and Volume Properties
  Accessible surface: 719.668  Positive charged surface: 451.667  Negative charged surface: 268.001  Volume: 403.875
  Hydrophobic surface: 623.924  Hydrophilic surface: 95.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.