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PUBCHEM-ZINC05734779

 MMsINC code: MMs03364965
Type: Neutral
Formula: C24H30N4O2
SMILES:   O=C(N\N=C\c1ccccc1)CCCCCCCCC(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C24H30N4O2/c29-23(27-25-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(30)28-26-20-22-15-9-6-10-16-22/h5-10,13-16,19-20H,1-4,11-12,17-18H2,(H,27,29)(H,28,30)/b25-19+,26-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -6.17822  SlogP: 4.4078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311589  Sterimol/B1: 2.37333  Sterimol/B2: 2.37735  Sterimol/B3: 3.29307
  Sterimol/B4: 5.38736  Sterimol/L: 30.5384 
 
 Surface and Volume Properties
  Accessible surface: 825.998  Positive charged surface: 552.773  Negative charged surface: 273.224  Volume: 425.5
  Hydrophobic surface: 666.883  Hydrophilic surface: 159.115
 
 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.