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IBS-ZINC05246783

 MMsINC code: MMs01934281
Type: Ionized
Formula: C19H26ClFN2O2+2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)C[NH2+]CCC[NH2+]C
InChI:   InChI=1/C19H24ClFN2O2/c1-22-8-3-9-23-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14/h4-7,10-11,22-23H,3,8-9,12-13H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.88 g/mol  logS: -3.94324  SlogP: 2.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366117  Sterimol/B1: 2.43918  Sterimol/B2: 4.65211  Sterimol/B3: 4.79335
  Sterimol/B4: 5.94226  Sterimol/L: 21.8849 
 
 Surface and Volume Properties
  Accessible surface: 686.278  Positive charged surface: 488.251  Negative charged surface: 198.027  Volume: 363.75
  Hydrophobic surface: 577.556  Hydrophilic surface: 108.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs01934280
IBS-ZINC05246783