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IFLAB-ZINC04303788

 MMsINC code: MMs02037308
Type: Neutral
Formula: C22H26FN3O3
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)CC)c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C22H26FN3O3/c1-2-22(27)24-14-19(16-3-8-20-21(13-16)29-15-28-20)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.466 g/mol  logS: -3.7587  SlogP: 3.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489528  Sterimol/B1: 2.44597  Sterimol/B2: 3.19406  Sterimol/B3: 4.07776
  Sterimol/B4: 10.4671  Sterimol/L: 18.636 
 
 Surface and Volume Properties
  Accessible surface: 674.095  Positive charged surface: 463.502  Negative charged surface: 210.593  Volume: 380
  Hydrophobic surface: 547.267  Hydrophilic surface: 126.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02037309
IFLAB-ZINC04303788