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CHEMDIV-ZINC05022602

 MMsINC code: MMs00979538
Type: Neutral
Formula: C20H23FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCN1CCCC1)-c1ccccc1F)C
InChI:   InChI=1/C20H23FN4OS/c1-24-20-15(18(23-24)14-7-2-3-8-16(14)21)13-17(27-20)19(26)22-9-6-12-25-10-4-5-11-25/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.62111  SlogP: 4.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136007  Sterimol/B1: 1.969  Sterimol/B2: 3.06151  Sterimol/B3: 3.449
  Sterimol/B4: 9.4354  Sterimol/L: 21.4876 
 
 Surface and Volume Properties
  Accessible surface: 679.528  Positive charged surface: 449.741  Negative charged surface: 224.202  Volume: 365.5
  Hydrophobic surface: 613.436  Hydrophilic surface: 66.092
 
 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


MMs00979539
CHEMDIV-ZINC05022602