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IBS-ZINC05454322

 MMsINC code: MMs01949649
Type: Neutral
Formula: C20H20N4O2
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(c1)-c1c(N2CCN(C)C)cccc1
InChI:   InChI=1/C20H20N4O2/c1-22(2)9-10-23-16-5-3-4-6-17(16)24-12-15(21-20(23)24)14-7-8-18-19(11-14)26-13-25-18/h3-8,11-12H,9-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -4.66265  SlogP: 3.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346842  Sterimol/B1: 2.23271  Sterimol/B2: 2.6688  Sterimol/B3: 4.1794
  Sterimol/B4: 10.2749  Sterimol/L: 15.7903 
 
 Surface and Volume Properties
  Accessible surface: 616.042  Positive charged surface: 434.605  Negative charged surface: 181.437  Volume: 332.875
  Hydrophobic surface: 518.245  Hydrophilic surface: 97.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01949650
IBS-ZINC05454322