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CHEMDIV-ZINC06737818

 MMsINC code: MMs01006067
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C
InChI:   InChI=1/C24H24N6O/c1-15-18(16(2)30-24(28-15)20-7-5-12-26-23(20)29-30)9-10-22(31)25-13-11-17-14-27-21-8-4-3-6-19(17)21/h3-8,12,14,27H,9-11,13H2,1-2H3,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -5.10763  SlogP: 4.38867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250845  Sterimol/B1: 2.2302  Sterimol/B2: 2.70723  Sterimol/B3: 4.11734
  Sterimol/B4: 7.87941  Sterimol/L: 22.6921 
 
 Surface and Volume Properties
  Accessible surface: 724.647  Positive charged surface: 444.031  Negative charged surface: 270.297  Volume: 402.75
  Hydrophobic surface: 565.31  Hydrophilic surface: 159.337
 
 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.