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ENAMINE-ZINC03256371

 MMsINC code: MMs01333714
Type: Neutral
Formula: C20H23FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N(C)C1CCN(CC1)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H23FN4OS/c1-13-17-12-18(19(26)24(3)15-8-10-23(2)11-9-15)27-20(17)25(22-13)16-6-4-14(21)5-7-16/h4-7,12,15H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.05542  SlogP: 3.70072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399795  Sterimol/B1: 2.01283  Sterimol/B2: 3.45599  Sterimol/B3: 3.81475
  Sterimol/B4: 10.0568  Sterimol/L: 18.363 
 
 Surface and Volume Properties
  Accessible surface: 644.047  Positive charged surface: 416.923  Negative charged surface: 221.819  Volume: 361.625
  Hydrophobic surface: 597.306  Hydrophilic surface: 46.741
 
 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


MMs01333715
ENAMINE-ZINC03256371