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CHEMBLOCK-ZINC01080548

 MMsINC code: MMs00515294
Type: Neutral
Formula: C23H25FN2O2
SMILES:   Fc1ccc(N2CCN(CC2)CC(O)COc2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C23H25FN2O2/c24-20-6-8-21(9-7-20)26-13-11-25(12-14-26)16-22(27)17-28-23-10-5-18-3-1-2-4-19(18)15-23/h1-10,15,22,27H,11-14,16-17H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.463 g/mol  logS: -5.17406  SlogP: 3.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237077  Sterimol/B1: 2.91652  Sterimol/B2: 3.86493  Sterimol/B3: 3.90826
  Sterimol/B4: 4.61365  Sterimol/L: 22.8399 
 
 Surface and Volume Properties
  Accessible surface: 678.229  Positive charged surface: 418.412  Negative charged surface: 248.745  Volume: 371.125
  Hydrophobic surface: 615.14  Hydrophilic surface: 63.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00515295
CHEMBLOCK-ZINC01080548