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PUBCHEM-ZINC02873325

 MMsINC code: MMs02949551
Type: Ionized
Formula: C13H20FN2O+
SMILES:   Fc1ccc(cc1)C(=O)NCC(C[NH+](C)C)C
InChI:   InChI=1/C13H19FN2O/c1-10(9-16(2)3)8-15-13(17)11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,17)/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.314 g/mol  logS: -2.10303  SlogP: 0.3361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633994  Sterimol/B1: 2.20311  Sterimol/B2: 3.00069  Sterimol/B3: 3.91251
  Sterimol/B4: 6.34512  Sterimol/L: 15.6653 
 
 Surface and Volume Properties
  Accessible surface: 492.34  Positive charged surface: 342.739  Negative charged surface: 149.601  Volume: 250
  Hydrophobic surface: 377.324  Hydrophilic surface: 115.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02949550
PUBCHEM-ZINC02873325