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PUBCHEM-ZINC05839088

 MMsINC code: MMs03409677
Type: Neutral
Formula: C20H26N8O
SMILES:   O=C(NC(CCC)C)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1
InChI:   InChI=1/C20H26N8O/c1-4-5-12(2)24-19(29)13-6-8-15(9-7-13)28(3)11-14-10-23-18-16(25-14)17(21)26-20(22)27-18/h6-10,12H,4-5,11H2,1-3H3,(H,24,29)(H4,21,22,23,26,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.483 g/mol  logS: -4.54453  SlogP: 2.4054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101594  Sterimol/B1: 2.23269  Sterimol/B2: 5.75812  Sterimol/B3: 6.87191
  Sterimol/B4: 7.02442  Sterimol/L: 17.4763 
 
 Surface and Volume Properties
  Accessible surface: 684.077  Positive charged surface: 498.873  Negative charged surface: 185.204  Volume: 384.5
  Hydrophobic surface: 389.444  Hydrophilic surface: 294.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.