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CHEMBLOCK-ZINC01080878

 MMsINC code: MMs00515477
Type: Neutral
Formula: C22H27FN2O4
SMILES:   Fc1ccccc1N1CCN(CC1)CC(O)COc1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C22H27FN2O4/c1-16(26)17-7-8-21(22(13-17)28-2)29-15-18(27)14-24-9-11-25(12-10-24)20-6-4-3-5-19(20)23/h3-8,13,18,27H,9-12,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.466 g/mol  logS: -3.65883  SlogP: 2.5988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027172  Sterimol/B1: 2.09511  Sterimol/B2: 3.08148  Sterimol/B3: 4.01791
  Sterimol/B4: 8.15453  Sterimol/L: 22.2313 
 
 Surface and Volume Properties
  Accessible surface: 702.34  Positive charged surface: 485.101  Negative charged surface: 217.239  Volume: 385.375
  Hydrophobic surface: 595.544  Hydrophilic surface: 106.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00515478
CHEMBLOCK-ZINC01080878