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IBS-ZINC05478193

 MMsINC code: MMs01951627
Type: Ionized
Formula: C24H35FNO+
SMILES:   Fc1ccc(cc1)C[NH2+]CCC(CCC(C)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C24H34FNO/c1-18(2)5-8-22(21-9-13-24(14-10-21)27-19(3)4)15-16-26-17-20-6-11-23(25)12-7-20/h6-7,9-14,18-19,22,26H,5,8,15-17H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.548 g/mol  logS: -6.70801  SlogP: 5.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670616  Sterimol/B1: 2.34275  Sterimol/B2: 3.78988  Sterimol/B3: 3.82504
  Sterimol/B4: 12.7827  Sterimol/L: 18.5282 
 
 Surface and Volume Properties
  Accessible surface: 749.695  Positive charged surface: 521.82  Negative charged surface: 227.875  Volume: 412.5
  Hydrophobic surface: 641.778  Hydrophilic surface: 107.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01951626
IBS-ZINC05478193