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AURORAFEINCHEMIE-ZINC02108595

 MMsINC code: MMs00450285
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C27H26N2O2/c1-26(2)23-13-6-7-14-24(23)29-18-25(30)28-27(26,29)16-15-20-11-8-12-22(17-20)31-19-21-9-4-3-5-10-21/h3-17H,18-19H2,1-2H3,(H,28,30)/b16-15+/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.36907  SlogP: 5.1691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644939  Sterimol/B1: 3.01138  Sterimol/B2: 3.95879  Sterimol/B3: 5.71592
  Sterimol/B4: 7.02816  Sterimol/L: 20.313 
 
 Surface and Volume Properties
  Accessible surface: 705.829  Positive charged surface: 401.349  Negative charged surface: 304.481  Volume: 408.75
  Hydrophobic surface: 590.664  Hydrophilic surface: 115.165
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.