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IBS-ZINC01742505

 MMsINC code: MMs01772165
Type: Neutral
Formula: C26H24N4O
SMILES:   O\1c2cc(N(CC)CC)ccc2C=C(/C/1=N\c1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H24N4O/c1-3-30(4-2)20-15-14-18-16-21(25-28-22-12-8-9-13-23(22)29-25)26(31-24(18)17-20)27-19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3,(H,28,29)/b27-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -7.30047  SlogP: 6.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359386  Sterimol/B1: 2.46227  Sterimol/B2: 2.80456  Sterimol/B3: 4.33463
  Sterimol/B4: 10.5478  Sterimol/L: 18.2955 
 
 Surface and Volume Properties
  Accessible surface: 715.804  Positive charged surface: 448.853  Negative charged surface: 266.951  Volume: 410.25
  Hydrophobic surface: 616.851  Hydrophilic surface: 98.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.