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CHEMDIV-ZINC05022569

 MMsINC code: MMs00979520
Type: Neutral
Formula: C21H26FN5OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCN1CCN(CC1)C)-c1ccccc1F)C
InChI:   InChI=1/C21H26FN5OS/c1-25-10-12-27(13-11-25)9-5-8-23-20(28)18-14-16-19(24-26(2)21(16)29-18)15-6-3-4-7-17(15)22/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.11546  SlogP: 3.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123422  Sterimol/B1: 1.98291  Sterimol/B2: 2.7131  Sterimol/B3: 3.60221
  Sterimol/B4: 9.32405  Sterimol/L: 23.0228 
 
 Surface and Volume Properties
  Accessible surface: 720.689  Positive charged surface: 512.005  Negative charged surface: 203.099  Volume: 393.25
  Hydrophobic surface: 653.346  Hydrophilic surface: 67.343
 
 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


MMs00979521
CHEMDIV-ZINC05022569