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IBS-ZINC05246775

 MMsINC code: MMs01934274
Type: Ionized
Formula: C19H27FNO+
SMILES:   Fc1ccc(cc1)C[NH2+]CCC(CCC(C)C)c1occc1
InChI:   InChI=1/C19H26FNO/c1-15(2)5-8-17(19-4-3-13-22-19)11-12-21-14-16-6-9-18(20)10-7-16/h3-4,6-7,9-10,13,15,17,21H,5,8,11-12,14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.429 g/mol  logS: -5.44133  SlogP: 4.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701455  Sterimol/B1: 2.74843  Sterimol/B2: 2.89129  Sterimol/B3: 4.36607
  Sterimol/B4: 7.50683  Sterimol/L: 18.3871 
 
 Surface and Volume Properties
  Accessible surface: 621.681  Positive charged surface: 410.241  Negative charged surface: 211.439  Volume: 329.375
  Hydrophobic surface: 553.789  Hydrophilic surface: 67.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01934273
IBS-ZINC05246775