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IBS-ZINC05346971

 MMsINC code: MMs01942256
Type: Neutral
Formula: C20H27N5O
SMILES:   O(C)c1ccc(Nc2ncnc3n(CCCN(C)C)c(C)c(c23)C)cc1
InChI:   InChI=1/C20H27N5O/c1-14-15(2)25(12-6-11-24(3)4)20-18(14)19(21-13-22-20)23-16-7-9-17(26-5)10-8-16/h7-10,13H,6,11-12H2,1-5H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -4.26419  SlogP: 4.01844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421801  Sterimol/B1: 2.19335  Sterimol/B2: 3.48738  Sterimol/B3: 3.65948
  Sterimol/B4: 8.02249  Sterimol/L: 20.0813 
 
 Surface and Volume Properties
  Accessible surface: 658.699  Positive charged surface: 520.899  Negative charged surface: 132.499  Volume: 363.375
  Hydrophobic surface: 587.59  Hydrophilic surface: 71.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01942257
IBS-ZINC05346971