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PUBCHEM-ZINC05703571

 MMsINC code: MMs03353981
Type: Neutral
Formula: C22H26N4O3
SMILES:   O1CCN(CC1)CCc1nc(Nc2cc(OC)c(OC)cc2)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O3/c1-27-19-8-7-16(15-20(19)28-2)23-22-17-5-3-4-6-18(17)24-21(25-22)9-10-26-11-13-29-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.22298  SlogP: 3.26527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116381  Sterimol/B1: 2.46461  Sterimol/B2: 2.52771  Sterimol/B3: 5.96871
  Sterimol/B4: 13.1664  Sterimol/L: 16.2339 
 
 Surface and Volume Properties
  Accessible surface: 700.855  Positive charged surface: 547.569  Negative charged surface: 148.987  Volume: 386.875
  Hydrophobic surface: 628.575  Hydrophilic surface: 72.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03353982
PUBCHEM-ZINC05703571