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AURORAFEINCHEMIE-ZINC05304093

 MMsINC code: MMs00473594
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4968 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: 0.0553349  Sterimol/B1: 3.30071  Sterimol/B2: 3.3317  Sterimol/B3: 4.26746
  Sterimol/B4: 7.22466  Sterimol/L: 19.4934 
 
 Surface and Volume Properties
  Accessible surface: 669.851  Positive charged surface: 435.522  Negative charged surface: 234.329  Volume: 386.125
  Hydrophobic surface: 546.535  Hydrophilic surface: 123.316
 
 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.