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PUBCHEM-ZINC06896328

 MMsINC code: MMs03893902
Type: Neutral
Formula: C21H22FN3O5
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C(NC(=O)c2cc3OCOc3cc2)CO)cc1
InChI:   InChI=1/C21H22FN3O5/c22-15-2-4-16(5-3-15)24-7-9-25(10-8-24)21(28)17(12-26)23-20(27)14-1-6-18-19(11-14)30-13-29-18/h1-6,11,17,26H,7-10,12-13H2,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.421 g/mol  logS: -3.51572  SlogP: 0.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785253  Sterimol/B1: 2.59043  Sterimol/B2: 4.32713  Sterimol/B3: 5.3461
  Sterimol/B4: 6.52718  Sterimol/L: 20.2875 
 
 Surface and Volume Properties
  Accessible surface: 665.554  Positive charged surface: 429.58  Negative charged surface: 235.974  Volume: 370.375
  Hydrophobic surface: 496.606  Hydrophilic surface: 168.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.