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PUBCHEM-ZINC04574687

 MMsINC code: MMs03136602
Type: Neutral
Formula: C26H27N3O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(=O)N
InChI:   InChI=1/C26H27N3O5/c27-25(31)23(29-24(30)16-28-26(32)34-18-21-9-5-2-6-10-21)15-19-11-13-22(14-12-19)33-17-20-7-3-1-4-8-20/h1-14,23H,15-18H2,(H2,27,31)(H,28,32)(H,29,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.518 g/mol  logS: -5.70661  SlogP: 3.23737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474536  Sterimol/B1: 2.38995  Sterimol/B2: 3.47307  Sterimol/B3: 4.32745
  Sterimol/B4: 13.8193  Sterimol/L: 21.4752 
 
 Surface and Volume Properties
  Accessible surface: 826.225  Positive charged surface: 490.459  Negative charged surface: 335.766  Volume: 443.75
  Hydrophobic surface: 616.344  Hydrophilic surface: 209.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.