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CHEMDIV-ZINC05034059

 MMsINC code: MMs00981092
Type: Neutral
Formula: C22H27FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCN(C)C1CCCCC1)-c1ccccc1F)C
InChI:   InChI=1/C22H27FN4OS/c1-26(15-8-4-3-5-9-15)13-12-24-21(28)19-14-17-20(25-27(2)22(17)29-19)16-10-6-7-11-18(16)23/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.3381  SlogP: 4.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166137  Sterimol/B1: 1.969  Sterimol/B2: 3.30723  Sterimol/B3: 3.42718
  Sterimol/B4: 9.4349  Sterimol/L: 21.9157 
 
 Surface and Volume Properties
  Accessible surface: 708.833  Positive charged surface: 472.159  Negative charged surface: 231.088  Volume: 397.25
  Hydrophobic surface: 644.36  Hydrophilic surface: 64.473
 
 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


MMs00981093
CHEMDIV-ZINC05034059