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CHEMBRIDGE-ZINC01192154

 MMsINC code: MMs00684963
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C(C(=O)Nc1cccc(NC(=O)C(Oc2ccccc2)C)c1C)C)c1ccccc1
InChI:   InChI=1/C25H26N2O4/c1-17-22(26-24(28)18(2)30-20-11-6-4-7-12-20)15-10-16-23(17)27-25(29)19(3)31-21-13-8-5-9-14-21/h4-16,18-19H,1-3H3,(H,26,28)(H,27,29)/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.29339  SlogP: 4.80702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530672  Sterimol/B1: 2.53863  Sterimol/B2: 4.02672  Sterimol/B3: 5.59762
  Sterimol/B4: 5.91159  Sterimol/L: 22.5553 
 
 Surface and Volume Properties
  Accessible surface: 741.567  Positive charged surface: 425.23  Negative charged surface: 316.336  Volume: 410.875
  Hydrophobic surface: 636.385  Hydrophilic surface: 105.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.