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CHEMDIV-ZINC04935737

 MMsINC code: MMs00970736
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(Nc1cc(ccc1)CC)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C26H28N4O/c1-5-20-10-9-13-22(16-20)28-24(31)15-14-23-17(2)27-26-25(21-11-7-6-8-12-21)18(3)29-30(26)19(23)4/h6-13,16H,5,14-15H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.71553  SlogP: 6.17679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498202  Sterimol/B1: 2.20325  Sterimol/B2: 3.55092  Sterimol/B3: 5.75508
  Sterimol/B4: 6.2584  Sterimol/L: 21.4519 
 
 Surface and Volume Properties
  Accessible surface: 748.08  Positive charged surface: 461.039  Negative charged surface: 287.041  Volume: 423
  Hydrophobic surface: 659.403  Hydrophilic surface: 88.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.