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AURORAFEINCHEMIE-ZINC02645264

 MMsINC code: MMs00455312
Type: Neutral
Formula: C22H25FN2O4
SMILES:   Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCCc1cc2OCCOc2cc1
InChI:   InChI=1/C22H25FN2O4/c1-14(2)20(25-21(26)16-4-6-17(23)7-5-16)22(27)24-10-9-15-3-8-18-19(13-15)29-12-11-28-18/h3-8,13-14,20H,9-12H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.45 g/mol  logS: -4.80828  SlogP: 2.71017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558483  Sterimol/B1: 2.44542  Sterimol/B2: 3.73814  Sterimol/B3: 4.1538
  Sterimol/B4: 7.67034  Sterimol/L: 21.1708 
 
 Surface and Volume Properties
  Accessible surface: 695.241  Positive charged surface: 452.044  Negative charged surface: 243.196  Volume: 380.125
  Hydrophobic surface: 580.025  Hydrophilic surface: 115.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.