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ASINEX-ZINC00250305

 MMsINC code: MMs00099498
Type: Neutral
Formula: C19H21N5O
SMILES:   Oc1ccc(Nc2nc(N3CCN(CC3)C)c3c(n2)cccc3)cc1
InChI:   InChI=1/C19H21N5O/c1-23-10-12-24(13-11-23)18-16-4-2-3-5-17(16)21-19(22-18)20-14-6-8-15(25)9-7-14/h2-9,25H,10-13H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.27993  SlogP: 2.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542832  Sterimol/B1: 2.83744  Sterimol/B2: 3.50631  Sterimol/B3: 3.74697
  Sterimol/B4: 8.41394  Sterimol/L: 17.432 
 
 Surface and Volume Properties
  Accessible surface: 591.018  Positive charged surface: 435.895  Negative charged surface: 151.04  Volume: 325.875
  Hydrophobic surface: 482.881  Hydrophilic surface: 108.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00099499
ASINEX-ZINC00250305