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CHEMBRIDGE-ZINC01154758

 MMsINC code: MMs00673626
Type: Tautomer
Formula: C27H31FN2O5
SMILES:   Fc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(=O)C1C(=O)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C27H31FN2O5/c1-3-35-22-10-7-20(17-18(22)2)25(31)23-24(19-5-8-21(28)9-6-19)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17,23-24H,3-4,11-16H2,1-2H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.552 g/mol  logS: -4.98512  SlogP: 3.30212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884025  Sterimol/B1: 2.56022  Sterimol/B2: 5.33124  Sterimol/B3: 5.81287
  Sterimol/B4: 9.03061  Sterimol/L: 20.0874 
 
 Surface and Volume Properties
  Accessible surface: 768.753  Positive charged surface: 528.102  Negative charged surface: 240.651  Volume: 457.25
  Hydrophobic surface: 629.347  Hydrophilic surface: 139.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00673625
CHEMBRIDGE-ZINC01154758