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PUBCHEM-ZINC06162466

 MMsINC code: MMs03575000
Type: Tautomer
Formula: C26H31FN2O4
SMILES:   Fc1ccc(cc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1cc(C)c(OCCC)cc1
InChI:   InChI=1/C26H31FN2O4/c1-5-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(26(32)25(22)31)14-6-13-28(3)4/h7-12,16,22-23H,5-6,13-15H2,1-4H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.542 g/mol  logS: -4.89541  SlogP: 3.92162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692977  Sterimol/B1: 2.83915  Sterimol/B2: 3.55077  Sterimol/B3: 6.51582
  Sterimol/B4: 7.90328  Sterimol/L: 21.3863 
 
 Surface and Volume Properties
  Accessible surface: 769.761  Positive charged surface: 513.821  Negative charged surface: 255.94  Volume: 443
  Hydrophobic surface: 645.992  Hydrophilic surface: 123.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03574999
PUBCHEM-ZINC06162466