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PUBCHEM-ZINC03623058

 MMsINC code: MMs03024916
Type: Ionized
Formula: C19H27FN3O+
SMILES:   Fc1cc(ccc1OCCC)CN(CC[NH+](C)C)c1ncccc1
InChI:   InChI=1/C19H26FN3O/c1-4-13-24-18-9-8-16(14-17(18)20)15-23(12-11-22(2)3)19-7-5-6-10-21-19/h5-10,14H,4,11-13,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.443 g/mol  logS: -2.88115  SlogP: 2.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898135  Sterimol/B1: 2.69659  Sterimol/B2: 4.77167  Sterimol/B3: 5.26618
  Sterimol/B4: 6.8232  Sterimol/L: 17.9338 
 
 Surface and Volume Properties
  Accessible surface: 646.243  Positive charged surface: 493.554  Negative charged surface: 152.689  Volume: 348
  Hydrophobic surface: 550.244  Hydrophilic surface: 95.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03024915
PUBCHEM-ZINC03623058