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NCID-ZINC01646555

 MMsINC code: MMs02287193
Type: Neutral
Formula: C26H28N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CC)(C(=O)Nc1cc2c(nc(cc2N)C)cc1)C
InChI:   InChI=1/C26H28N6O2/c1-5-26(4,24(33)31-16-6-8-22-18(12-16)20(27)10-14(2)29-22)25(34)32-17-7-9-23-19(13-17)21(28)11-15(3)30-23/h6-13H,5H2,1-4H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.55 g/mol  logS: -5.6297  SlogP: 4.55774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421268  Sterimol/B1: 2.252  Sterimol/B2: 2.75735  Sterimol/B3: 6.09558
  Sterimol/B4: 6.7487  Sterimol/L: 22.9326 
 
 Surface and Volume Properties
  Accessible surface: 765.598  Positive charged surface: 485.269  Negative charged surface: 269.46  Volume: 439.75
  Hydrophobic surface: 552.768  Hydrophilic surface: 212.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.