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PUBCHEM-ZINC03765392

 MMsINC code: MMs03074536
Type: Neutral
Formula: C21H26N8O2
SMILES:   O(C)c1ccc(OC)cc1Nc1nc(nc(n1)N)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H26N8O2/c1-30-15-6-7-17(31-2)16(13-15)24-21-26-18(25-20(22)27-21)14-28-9-11-29(12-10-28)19-5-3-4-8-23-19/h3-8,13H,9-12,14H2,1-2H3,(H3,22,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.493 g/mol  logS: -3.72262  SlogP: 2.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540122  Sterimol/B1: 2.52267  Sterimol/B2: 4.36582  Sterimol/B3: 5.2387
  Sterimol/B4: 7.59738  Sterimol/L: 20.0274 
 
 Surface and Volume Properties
  Accessible surface: 736.871  Positive charged surface: 596.367  Negative charged surface: 140.505  Volume: 398.75
  Hydrophobic surface: 558.864  Hydrophilic surface: 178.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03074537
PUBCHEM-ZINC03765392