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AURORAFEINCHEMIE-ZINC06780177

 MMsINC code: MMs00481893
Type: Ionized
Formula: C19H22FN2O+
SMILES:   Fc1cc(ccc1)CC1CN(CCC1[NH3+])C(=O)c1ccccc1
InChI:   InChI=1/C19H21FN2O/c20-17-8-4-5-14(12-17)11-16-13-22(10-9-18(16)21)19(23)15-6-2-1-3-7-15/h1-8,12,16,18H,9-11,13,21H2/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.396 g/mol  logS: -3.64328  SlogP: 2.14097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127134  Sterimol/B1: 3.57419  Sterimol/B2: 3.63509  Sterimol/B3: 3.97218
  Sterimol/B4: 6.94656  Sterimol/L: 15.3151 
 
 Surface and Volume Properties
  Accessible surface: 573.953  Positive charged surface: 356.024  Negative charged surface: 217.929  Volume: 313.375
  Hydrophobic surface: 489.901  Hydrophilic surface: 84.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00481892
AURORAFEINCHEMIE-ZINC06780177