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CHEMBRIDGE-ZINC02311213

 MMsINC code: MMs00706883
Type: Neutral
Formula: C28H25NO2
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H25NO2/c1-31-25-19-17-24(18-20-25)27(23-15-9-4-10-16-23)29-28(30)26(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-20,26-27H,1H3,(H,29,30)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -6.82112  SlogP: 5.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268258  Sterimol/B1: 2.32642  Sterimol/B2: 4.58749  Sterimol/B3: 6.19058
  Sterimol/B4: 9.15674  Sterimol/L: 17.5582 
 
 Surface and Volume Properties
  Accessible surface: 691.375  Positive charged surface: 422.832  Negative charged surface: 268.543  Volume: 417.875
  Hydrophobic surface: 659.205  Hydrophilic surface: 32.17
 
 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.