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CHEMBRIDGE-ZINC04956233

 MMsINC code: MMs00815258
Type: Neutral
Formula: C23H28N4O4
SMILES:   Oc1ccccc1\C=N\NC(=O)CCCCCCCC(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C23H28N4O4/c28-20-12-8-6-10-18(20)16-24-26-22(30)14-4-2-1-3-5-15-23(31)27-25-17-19-11-7-9-13-21(19)29/h6-13,16-17,28-29H,1-5,14-15H2,(H,26,30)(H,27,31)/b24-16+,25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -4.9391  SlogP: 3.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342659  Sterimol/B1: 2.36794  Sterimol/B2: 2.45171  Sterimol/B3: 3.78672
  Sterimol/B4: 4.52462  Sterimol/L: 29.1757 
 
 Surface and Volume Properties
  Accessible surface: 811.426  Positive charged surface: 561.873  Negative charged surface: 249.553  Volume: 421.5
  Hydrophobic surface: 588.945  Hydrophilic surface: 222.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.