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IFLAB-ZINC02959812

 MMsINC code: MMs02003760
Type: Neutral
Formula: C20H22FN5OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C20H22FN5OS/c21-15-4-6-16(7-5-15)25-13-11-24(12-14-25)9-2-10-26-19(27)17-3-1-8-22-18(17)23-20(26)28/h1,3-8H,2,9-14H2,(H,22,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.38522  SlogP: 2.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518621  Sterimol/B1: 2.52756  Sterimol/B2: 3.39118  Sterimol/B3: 4.39236
  Sterimol/B4: 7.49003  Sterimol/L: 19.7639 
 
 Surface and Volume Properties
  Accessible surface: 651.692  Positive charged surface: 416.029  Negative charged surface: 235.663  Volume: 365
  Hydrophobic surface: 495.993  Hydrophilic surface: 155.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02003761
IFLAB-ZINC02959812