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PUBCHEM-ZINC01411240

 MMsINC code: MMs02802136
Type: Neutral
Formula: C25H26N8O
SMILES:   O(c1ccc(Nc2nc(nc(n2)N)CN2CCN(CC2)c2ncccc2)cc1)c1ccccc1
InChI:   InChI=1/C25H26N8O/c26-24-29-22(18-32-14-16-33(17-15-32)23-8-4-5-13-27-23)30-25(31-24)28-19-9-11-21(12-10-19)34-20-6-2-1-3-7-20/h1-13H,14-18H2,(H3,26,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.538 g/mol  logS: -5.40457  SlogP: 3.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401793  Sterimol/B1: 3.04934  Sterimol/B2: 5.01083  Sterimol/B3: 5.25073
  Sterimol/B4: 6.08477  Sterimol/L: 23.4923 
 
 Surface and Volume Properties
  Accessible surface: 780.867  Positive charged surface: 551.622  Negative charged surface: 229.245  Volume: 437.75
  Hydrophobic surface: 617.555  Hydrophilic surface: 163.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02802137
PUBCHEM-ZINC01411240