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PUBCHEM-ZINC06415976

 MMsINC code: MMs03717051
Type: Neutral
Formula: C24H28N4O3
SMILES:   Oc1n(c2c(cccc2)c1N=NC(=O)CCCCCNC(=O)c1ccccc1)CCC
InChI:   InChI=1/C24H28N4O3/c1-2-17-28-20-14-9-8-13-19(20)22(24(28)31)27-26-21(29)15-7-4-10-16-25-23(30)18-11-5-3-6-12-18/h3,5-6,8-9,11-14,31H,2,4,7,10,15-17H2,1H3,(H,25,30)/b27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.93103  SlogP: 5.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00713966  Sterimol/B1: 2.22323  Sterimol/B2: 2.45216  Sterimol/B3: 3.24683
  Sterimol/B4: 9.57331  Sterimol/L: 24.5645 
 
 Surface and Volume Properties
  Accessible surface: 783.982  Positive charged surface: 496.986  Negative charged surface: 281.807  Volume: 417
  Hydrophobic surface: 641.708  Hydrophilic surface: 142.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.