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IBS-ZINC02193387

 MMsINC code: MMs01798068
Type: Neutral
Formula: C23H24N6O
SMILES:   O=C(NCCC(C)C)c1c2nc3c(nc2n(\N=C\c2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H24N6O/c1-15(2)12-13-25-23(30)19-20-22(28-18-11-7-6-10-17(18)27-20)29(21(19)24)26-14-16-8-4-3-5-9-16/h3-11,14-15H,12-13,24H2,1-2H3,(H,25,30)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.486 g/mol  logS: -6.29124  SlogP: 3.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623224  Sterimol/B1: 2.45793  Sterimol/B2: 2.91953  Sterimol/B3: 5.78646
  Sterimol/B4: 10.6667  Sterimol/L: 19.2335 
 
 Surface and Volume Properties
  Accessible surface: 734.656  Positive charged surface: 456.385  Negative charged surface: 278.271  Volume: 394.625
  Hydrophobic surface: 549.245  Hydrophilic surface: 185.411
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.