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CHEMBLOCK-ZINC01436514

 MMsINC code: MMs00525130
Type: Neutral
Formula: C26H25NO3
SMILES:   O(C(=O)c1ccc(NC(=O)C2CC2(c2cc(ccc2)C)c2cc(ccc2)C)cc1)C
InChI:   InChI=1/C26H25NO3/c1-17-6-4-8-20(14-17)26(21-9-5-7-18(2)15-21)16-23(26)24(28)27-22-12-10-19(11-13-22)25(29)30-3/h4-15,23H,16H2,1-3H3,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -6.37002  SlogP: 5.03474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571457  Sterimol/B1: 2.50378  Sterimol/B2: 2.97019  Sterimol/B3: 5.50492
  Sterimol/B4: 9.19296  Sterimol/L: 20.0281 
 
 Surface and Volume Properties
  Accessible surface: 701.223  Positive charged surface: 441.662  Negative charged surface: 259.561  Volume: 401.75
  Hydrophobic surface: 618.163  Hydrophilic surface: 83.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.