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IBS-ZINC04740245

 MMsINC code: MMs01891235
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C24H24N6O/c1-16-14-17(2)28-24(27-16)30-23(29-22(31)18-8-4-3-5-9-18)25-13-12-19-15-26-21-11-7-6-10-20(19)21/h3-11,14-15,26H,12-13H2,1-2H3,(H2,25,27,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -5.92882  SlogP: 4.01531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124776  Sterimol/B1: 2.05136  Sterimol/B2: 5.346  Sterimol/B3: 6.55923
  Sterimol/B4: 7.96509  Sterimol/L: 19.1442 
 
 Surface and Volume Properties
  Accessible surface: 706.759  Positive charged surface: 443.212  Negative charged surface: 260.626  Volume: 404.125
  Hydrophobic surface: 578.298  Hydrophilic surface: 128.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.