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CHEMBRIDGE-ZINC04777388

 MMsINC code: MMs00786566
Type: Ionized
Formula: C20H24FN2O2+
SMILES:   Fc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C20H23FN2O2/c1-2-25-19-8-4-6-17(14-19)20(24)23-11-9-22(10-12-23)15-16-5-3-7-18(21)13-16/h3-8,13-14H,2,9-12,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.422 g/mol  logS: -3.88783  SlogP: 2.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500525  Sterimol/B1: 2.20662  Sterimol/B2: 3.35746  Sterimol/B3: 3.9668
  Sterimol/B4: 7.79279  Sterimol/L: 18.7667 
 
 Surface and Volume Properties
  Accessible surface: 635.021  Positive charged surface: 429.383  Negative charged surface: 205.638  Volume: 343.625
  Hydrophobic surface: 555.734  Hydrophilic surface: 79.287
 
 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:


MMs00786565
CHEMBRIDGE-ZINC04777388