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ENAMINE-ZINC04964251

 MMsINC code: MMs01570140
Type: Neutral
Formula: C22H26FN2O3+
SMILES:   Fc1ccc(NC(=O)C([NH+]2CCC(CC2)C(OCC)=O)c2ccccc2)cc1
InChI:   InChI=1/C22H25FN2O3/c1-2-28-22(27)17-12-14-25(15-13-17)20(16-6-4-3-5-7-16)21(26)24-19-10-8-18(23)9-11-19/h3-11,17,20H,2,12-15H2,1H3,(H,24,26)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.459 g/mol  logS: -4.56759  SlogP: 2.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955379  Sterimol/B1: 2.87622  Sterimol/B2: 4.52793  Sterimol/B3: 5.62399
  Sterimol/B4: 8.35534  Sterimol/L: 18.9607 
 
 Surface and Volume Properties
  Accessible surface: 685.774  Positive charged surface: 437.425  Negative charged surface: 248.349  Volume: 380
  Hydrophobic surface: 595.805  Hydrophilic surface: 89.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01570141
ENAMINE-ZINC04964251