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ENAMINE-ZINC03444754

 MMsINC code: MMs01446555
Type: Neutral
Formula: C19H22ClF2N2O3+
SMILES:   Clc1cc(F)c(F)cc1C(=O)NCC([NH+](C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H21ClF2N2O3/c1-24(2)16(11-5-6-17(26-3)18(7-11)27-4)10-23-19(25)12-8-14(21)15(22)9-13(12)20/h5-9,16H,10H2,1-4H3,(H,23,25)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.845 g/mol  logS: -4.59742  SlogP: 2.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208749  Sterimol/B1: 3.87141  Sterimol/B2: 4.92205  Sterimol/B3: 5.00361
  Sterimol/B4: 7.93564  Sterimol/L: 14.6454 
 
 Surface and Volume Properties
  Accessible surface: 614.959  Positive charged surface: 424.169  Negative charged surface: 190.79  Volume: 360.25
  Hydrophobic surface: 531.438  Hydrophilic surface: 83.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01446556
ENAMINE-ZINC03444754