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ENAMINE-ZINC03266774

 MMsINC code: MMs01340068
Type: Neutral
Formula: C27H27N3O3
SMILES:   O(c1ccc(cc1)C(CC)(C)C)c1ccc(NC(=O)COc2ncnc3c2cccc3)cc1
InChI:   InChI=1/C27H27N3O3/c1-4-27(2,3)19-9-13-21(14-10-19)33-22-15-11-20(12-16-22)30-25(31)17-32-26-23-7-5-6-8-24(23)28-18-29-26/h5-16,18H,4,17H2,1-3H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.531 g/mol  logS: -8.81  SlogP: 6.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410781  Sterimol/B1: 3.46418  Sterimol/B2: 3.82921  Sterimol/B3: 5.06196
  Sterimol/B4: 6.46943  Sterimol/L: 24.3671 
 
 Surface and Volume Properties
  Accessible surface: 769.546  Positive charged surface: 488.778  Negative charged surface: 275.941  Volume: 436.875
  Hydrophobic surface: 596.171  Hydrophilic surface: 173.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.