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ASINEX-ZINC04169547

 MMsINC code: MMs00314383
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(Cc1cc(ccc1)C)c1[nH]nnn1
InChI:   InChI=1/C20H23N5O/c1-13(2)16-7-9-17(10-8-16)21-20(26)18(19-22-24-25-23-19)12-15-6-4-5-14(3)11-15/h4-11,13,18H,12H2,1-3H3,(H,21,26)(H,22,23,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -4.88095  SlogP: 3.59649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447287  Sterimol/B1: 2.17566  Sterimol/B2: 2.48286  Sterimol/B3: 4.22575
  Sterimol/B4: 8.37843  Sterimol/L: 18.3905 
 
 Surface and Volume Properties
  Accessible surface: 628.965  Positive charged surface: 364.138  Negative charged surface: 233.683  Volume: 347.25
  Hydrophobic surface: 494.452  Hydrophilic surface: 134.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00314384
ASINEX-ZINC04169547