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PUBCHEM-ZINC05734337

 MMsINC code: MMs03364753
Type: Neutral
Formula: C22H26N4O
SMILES:   O1CCN(CC1)CCc1nc(Nc2cc(cc(c2)C)C)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-16-13-17(2)15-18(14-16)23-22-19-5-3-4-6-20(19)24-21(25-22)7-8-26-9-11-27-12-10-26/h3-6,13-15H,7-12H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -5.07006  SlogP: 3.86491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116631  Sterimol/B1: 2.36739  Sterimol/B2: 2.37412  Sterimol/B3: 6.12861
  Sterimol/B4: 11.6869  Sterimol/L: 15.3307 
 
 Surface and Volume Properties
  Accessible surface: 667.552  Positive charged surface: 467.949  Negative charged surface: 194.043  Volume: 368.25
  Hydrophobic surface: 613.158  Hydrophilic surface: 54.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03364754
PUBCHEM-ZINC05734337