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PUBCHEM-ZINC03623055

 MMsINC code: MMs03024914
Type: Ionized
Formula: C20H29FN3O+
SMILES:   Fc1cc(ccc1OCCCC)CN(CC[NH+](C)C)c1ncccc1
InChI:   InChI=1/C20H28FN3O/c1-4-5-14-25-19-10-9-17(15-18(19)21)16-24(13-12-23(2)3)20-8-6-7-11-22-20/h6-11,15H,4-5,12-14,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.47 g/mol  logS: -3.39637  SlogP: 2.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712538  Sterimol/B1: 2.69279  Sterimol/B2: 4.96787  Sterimol/B3: 5.25343
  Sterimol/B4: 7.11478  Sterimol/L: 18.9192 
 
 Surface and Volume Properties
  Accessible surface: 681.8  Positive charged surface: 527.029  Negative charged surface: 154.771  Volume: 367
  Hydrophobic surface: 586.833  Hydrophilic surface: 94.967
 
 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:


MMs03024913
PUBCHEM-ZINC03623055