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PUBCHEM-ZINC03687733

 MMsINC code: MMs03042243
Type: Ionized
Formula: C19H22FN2O+
SMILES:   Fc1c2[nH]c(-c3cc(OC)ccc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C19H21FN2O/c1-23-14-7-4-6-13(12-14)18-15(8-2-3-11-21)16-9-5-10-17(20)19(16)22-18/h4-7,9-10,12,22H,2-3,8,11,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.396 g/mol  logS: -4.52086  SlogP: 3.54717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141445  Sterimol/B1: 2.48169  Sterimol/B2: 3.70846  Sterimol/B3: 5.86752
  Sterimol/B4: 9.14013  Sterimol/L: 14.7981 
 
 Surface and Volume Properties
  Accessible surface: 598.658  Positive charged surface: 433.609  Negative charged surface: 161.341  Volume: 317.875
  Hydrophobic surface: 486.782  Hydrophilic surface: 111.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03042242
PUBCHEM-ZINC03687733