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PUBCHEM-ZINC00717588

 MMsINC code: MMs02732746
Type: Ionized
Formula: C20H23F2N2O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCN(CC1)C(OCC)=O)c1ccc(F)cc1
InChI:   InChI=1/C20H22F2N2O2/c1-2-26-20(25)24-13-11-23(12-14-24)19(15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,19H,2,11-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.412 g/mol  logS: -4.20925  SlogP: 2.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103901  Sterimol/B1: 3.5141  Sterimol/B2: 4.24195  Sterimol/B3: 5.75914
  Sterimol/B4: 6.24333  Sterimol/L: 16.4688 
 
 Surface and Volume Properties
  Accessible surface: 629.987  Positive charged surface: 406.057  Negative charged surface: 223.93  Volume: 347.625
  Hydrophobic surface: 558.138  Hydrophilic surface: 71.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02732745
PUBCHEM-ZINC00717588