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CHEMBLOCK-ZINC01080548

 MMsINC code: MMs00515295
Type: Ionized
Formula: C23H26FN2O2+
SMILES:   Fc1ccc(N2CC[NH+](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/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.471 g/mol  logS: -5.14967  SlogP: 2.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274427  Sterimol/B1: 3.38771  Sterimol/B2: 3.58962  Sterimol/B3: 3.96921
  Sterimol/B4: 4.34504  Sterimol/L: 23.3773 
 
 Surface and Volume Properties
  Accessible surface: 682.864  Positive charged surface: 441.182  Negative charged surface: 231.432  Volume: 379.875
  Hydrophobic surface: 622.313  Hydrophilic surface: 60.551
 
 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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Parent related molecule:


MMs00515294
CHEMBLOCK-ZINC01080548