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AURORAFEINCHEMIE-ZINC05304078

 MMsINC code: MMs00473593
Type: Neutral
Formula: C22H30FN3O3
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)NC(CC(C)C)C(=O)N2CCCCC2)cc1
InChI:   InChI=1/C22H30FN3O3/c1-15(2)12-19(22(29)25-10-4-3-5-11-25)24-21(28)16-13-20(27)26(14-16)18-8-6-17(23)7-9-18/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,24,28)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.498 g/mol  logS: -4.11592  SlogP: 2.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114322  Sterimol/B1: 3.75982  Sterimol/B2: 3.90046  Sterimol/B3: 4.85195
  Sterimol/B4: 8.16907  Sterimol/L: 16.8444 
 
 Surface and Volume Properties
  Accessible surface: 672.78  Positive charged surface: 441.848  Negative charged surface: 230.932  Volume: 387.875
  Hydrophobic surface: 560.931  Hydrophilic surface: 111.849
 
 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.