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CHEMDIV-ZINC06793413

 MMsINC code: MMs01024410
Type: Neutral
Formula: C19H20N4O
SMILES:   O(C)c1ccc(Nc2ncnc(Nc3cc(C)c(cc3)C)c2)cc1
InChI:   InChI=1/C19H20N4O/c1-13-4-5-16(10-14(13)2)23-19-11-18(20-12-21-19)22-15-6-8-17(24-3)9-7-15/h4-12H,1-3H3,(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -5.14912  SlogP: 4.58924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230394  Sterimol/B1: 2.34671  Sterimol/B2: 2.8147  Sterimol/B3: 3.90268
  Sterimol/B4: 6.05248  Sterimol/L: 19.3353 
 
 Surface and Volume Properties
  Accessible surface: 605.693  Positive charged surface: 418.442  Negative charged surface: 187.251  Volume: 321.5
  Hydrophobic surface: 508.037  Hydrophilic surface: 97.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.