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IBS-ZINC05156434

 MMsINC code: MMs01925163
Type: Neutral
Formula: C23H33N5O2
SMILES:   O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C23H33N5O2/c1-4-5-6-9-14-28-21(24)19(23(29)25-13-10-15-30-16(2)3)20-22(28)27-18-12-8-7-11-17(18)26-20/h7-8,11-12,16H,4-6,9-10,13-15,24H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -5.79815  SlogP: 4.5583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712963  Sterimol/B1: 2.20577  Sterimol/B2: 2.38256  Sterimol/B3: 6.43789
  Sterimol/B4: 12.9411  Sterimol/L: 20.5072 
 
 Surface and Volume Properties
  Accessible surface: 799.773  Positive charged surface: 572.717  Negative charged surface: 227.056  Volume: 424.625
  Hydrophobic surface: 602.476  Hydrophilic surface: 197.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.