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PUBCHEM-ZINC02530395

 MMsINC code: MMs02894408
Type: Neutral
Formula: C28H27N5O3
SMILES:   O(CCC)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)C(=O)Nc1ccccc1C)-c1ccccc
1
InChI:   InChI=1/C28H27N5O3/c1-3-17-36-24-15-13-21(14-16-24)26-22(19-33(32-26)23-10-5-4-6-11-23)18-29-31-28(35)27(34)30-25-12-8-7-9-20(25)2/h4-16,18-19H,3,17H2,1-2H3,(H,30,34)(H,31,35)/b29-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.556 g/mol  logS: -7.0556  SlogP: 4.72532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181803  Sterimol/B1: 2.52118  Sterimol/B2: 2.60408  Sterimol/B3: 4.37688
  Sterimol/B4: 11.6418  Sterimol/L: 22.067 
 
 Surface and Volume Properties
  Accessible surface: 799.671  Positive charged surface: 473.686  Negative charged surface: 325.985  Volume: 470.5
  Hydrophobic surface: 648.861  Hydrophilic surface: 150.81
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.