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CHEMDIV-ZINC05022576

 MMsINC code: MMs00979522
Type: Neutral
Formula: C22H27FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCN1CCC(CC1)C)-c1ccccc1F)C
InChI:   InChI=1/C22H27FN4OS/c1-15-8-12-27(13-9-15)11-5-10-24-21(28)19-14-17-20(25-26(2)22(17)29-19)16-6-3-4-7-18(16)23/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.3381  SlogP: 4.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128179  Sterimol/B1: 3.03322  Sterimol/B2: 3.34245  Sterimol/B3: 4.99607
  Sterimol/B4: 6.28067  Sterimol/L: 23.0758 
 
 Surface and Volume Properties
  Accessible surface: 726.042  Positive charged surface: 488.936  Negative charged surface: 231.603  Volume: 396.875
  Hydrophobic surface: 637.676  Hydrophilic surface: 88.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00979523
CHEMDIV-ZINC05022576