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IBS-ZINC02321368

 MMsINC code: MMs01831764
Type: Neutral
Formula: C23H25N5O
SMILES:   O=C(NCCCCC)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H25N5O/c1-2-3-9-14-25-23(29)19-20-22(27-18-13-8-7-12-17(18)26-20)28(21(19)24)15-16-10-5-4-6-11-16/h4-8,10-13H,2-3,9,14-15,24H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -6.052  SlogP: 4.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107542  Sterimol/B1: 3.56363  Sterimol/B2: 5.54478  Sterimol/B3: 6.80569
  Sterimol/B4: 7.58976  Sterimol/L: 17.1243 
 
 Surface and Volume Properties
  Accessible surface: 702.533  Positive charged surface: 455.978  Negative charged surface: 246.556  Volume: 388.125
  Hydrophobic surface: 551.589  Hydrophilic surface: 150.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.