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AURORAFEINCHEMIE-ZINC06779411

 MMsINC code: MMs00481296
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccccc1Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O2/c1-18(2)24(28-25(29)21-15-13-19(3)14-16-21)26(30)27-23-12-8-7-11-22(23)17-20-9-5-4-6-10-20/h4-16,18,24H,17H2,1-3H3,(H,27,30)(H,28,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.53504  SlogP: 4.97889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455754  Sterimol/B1: 3.6671  Sterimol/B2: 3.76346  Sterimol/B3: 5.20298
  Sterimol/B4: 5.88186  Sterimol/L: 19.8121 
 
 Surface and Volume Properties
  Accessible surface: 684.131  Positive charged surface: 402.884  Negative charged surface: 281.247  Volume: 410.5
  Hydrophobic surface: 618.221  Hydrophilic surface: 65.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.