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NCID-ZINC01653970

 MMsINC code: MMs02292831
Type: Neutral
Formula: C20H26N8O3
SMILES:   OCC(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCCO
InChI:   InChI=1/C20H26N8O3/c1-28(10-14-9-23-18-16(24-14)17(21)26-20(22)27-18)15-6-4-12(5-7-15)19(31)25-13(11-30)3-2-8-29/h4-7,9,13,29-30H,2-3,8,10-11H2,1H3,(H,25,31)(H4,21,22,23,26,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.481 g/mol  logS: -3.17158  SlogP: 0.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893946  Sterimol/B1: 2.50767  Sterimol/B2: 3.78134  Sterimol/B3: 5.75047
  Sterimol/B4: 9.36421  Sterimol/L: 19.0619 
 
 Surface and Volume Properties
  Accessible surface: 725.808  Positive charged surface: 548.375  Negative charged surface: 177.433  Volume: 394.75
  Hydrophobic surface: 368.926  Hydrophilic surface: 356.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.