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PUBCHEM-ZINC05895936

 MMsINC code: MMs03433484
Type: Neutral
Formula: C26H25NO4
SMILES:   O(C(C(=O)c1ccc(cc1)C)C)C(=O)C(Nc1ccccc1)CC(=O)c1ccccc1
InChI:   InChI=1/C26H25NO4/c1-18-13-15-21(16-14-18)25(29)19(2)31-26(30)23(27-22-11-7-4-8-12-22)17-24(28)20-9-5-3-6-10-20/h3-16,19,23,27H,17H2,1-2H3/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.47106  SlogP: 4.86312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555417  Sterimol/B1: 3.26529  Sterimol/B2: 4.34537  Sterimol/B3: 5.37245
  Sterimol/B4: 8.72963  Sterimol/L: 20.2092 
 
 Surface and Volume Properties
  Accessible surface: 742.647  Positive charged surface: 406.965  Negative charged surface: 335.682  Volume: 409.875
  Hydrophobic surface: 637.651  Hydrophilic surface: 104.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.