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CHEMBRIDGE-ZINC02828965

 MMsINC code: MMs00721670
Type: Neutral
Formula: C26H24N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H24N2O4/c1-18-12-14-21(15-13-18)24(29)27-22(16-19-8-4-2-5-9-19)25(30)28-23(26(31)32)17-20-10-6-3-7-11-20/h2-16,23H,17H2,1H3,(H,27,29)(H,28,30)(H,31,32)/b22-16+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -6.34198  SlogP: 3.57799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533441  Sterimol/B1: 3.5682  Sterimol/B2: 4.48056  Sterimol/B3: 4.69177
  Sterimol/B4: 6.74061  Sterimol/L: 18.3965 
 
 Surface and Volume Properties
  Accessible surface: 650.84  Positive charged surface: 392.868  Negative charged surface: 257.972  Volume: 414.75
  Hydrophobic surface: 534.094  Hydrophilic surface: 116.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00721671
CHEMBRIDGE-ZINC02828965