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CHEMDIV-ZINC06738587

 MMsINC code: MMs01006883
Type: Neutral
Formula: C20H24FN5OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCN1CCN(CC1)C)-c1ccccc1F)C
InChI:   InChI=1/C20H24FN5OS/c1-24-9-11-26(12-10-24)8-7-22-19(27)17-13-15-18(23-25(2)20(15)28-17)14-5-3-4-6-16(14)21/h3-6,13H,7-12H2,1-2H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.91369  SlogP: 2.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132942  Sterimol/B1: 1.969  Sterimol/B2: 2.82078  Sterimol/B3: 3.49235
  Sterimol/B4: 9.64809  Sterimol/L: 21.7219 
 
 Surface and Volume Properties
  Accessible surface: 685.906  Positive charged surface: 480.139  Negative charged surface: 200.182  Volume: 376
  Hydrophobic surface: 619.006  Hydrophilic surface: 66.9
 
 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


MMs01006884
CHEMDIV-ZINC06738587