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CHEMBRIDGE-ZINC02846241

 MMsINC code: MMs00725986
Type: Ionized
Formula: C23H25FNO2+
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C23H24FNO2/c1-17(20-6-4-3-5-7-20)25-15-19-10-13-22(23(14-19)26-2)27-16-18-8-11-21(24)12-9-18/h3-14,17,25H,15-16H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.456 g/mol  logS: -5.35974  SlogP: 4.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839919  Sterimol/B1: 3.48356  Sterimol/B2: 3.79067  Sterimol/B3: 5.3705
  Sterimol/B4: 7.02003  Sterimol/L: 19.2748 
 
 Surface and Volume Properties
  Accessible surface: 693.281  Positive charged surface: 445.359  Negative charged surface: 247.922  Volume: 375
  Hydrophobic surface: 646.78  Hydrophilic surface: 46.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00725985
CHEMBRIDGE-ZINC02846241